# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Co-Ti-Mn # implementation = 2025--Sharifi-H--Co-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 Co Mn Mn Mn Mn Ti Ti Ti Co Ti Co Co 0.02 2.603592936e+04 8.535592855e+03 1.385234477e+04 6.954133520e+02 1.680625357e+04 4.307816124e+05 0.04 1.584243369e+04 7.564245246e+03 1.246819347e+04 3.373286853e+02 7.332536242e+03 1.801701080e+05 0.06 1.217236030e+04 6.880819933e+03 1.140346397e+04 2.202533478e+02 4.327222940e+03 1.025931362e+05 0.08 1.013138484e+04 6.300277493e+03 1.047074698e+04 1.626789209e+02 2.900130663e+03 6.660242451e+04 0.10 8.753292181e+03 5.783430366e+03 9.628661276e+03 1.286863023e+02 2.088877610e+03 4.657294020e+04 0.12 7.717748071e+03 5.315325343e+03 8.860223278e+03 1.063475260e+02 1.576677558e+03 3.417377209e+04 0.14 6.887963407e+03 4.888078684e+03 8.155670084e+03 9.057880543e+01 1.230025135e+03 2.593965471e+04 0.16 6.195465088e+03 4.496575714e+03 7.508147931e+03 7.885673538e+01 9.834861733e+02 2.019271284e+04 0.18 5.601885903e+03 4.137029258e+03 6.912260291e+03 6.979212447e+01 8.015056651e+02 1.603076639e+04 0.20 5.083784021e+03 3.806395640e+03 6.363474291e+03 6.256026894e+01 6.632439931e+02 1.292968224e+04 0.22 4.625801193e+03 3.502102980e+03 5.857840126e+03 5.664246515e+01 5.557506495e+02 1.056621973e+04 0.24 4.217278323e+03 3.221910149e+03 5.391841794e+03 5.169723187e+01 4.705941922e+02 8.731410747e+03 0.26 3.850452274e+03 2.963826348e+03 4.962309039e+03 4.749123708e+01 4.020723681e+02 7.284927075e+03 0.28 3.519435712e+03 2.726061288e+03 4.566360475e+03 4.386001067e+01 3.462043138e+02 6.129547928e+03 0.30 3.219610896e+03 2.506992025e+03 4.201363868e+03 4.068452969e+01 3.001357842e+02 5.196158670e+03 0.32 2.947253128e+03 2.305139388e+03 3.864906495e+03 3.787667941e+01 2.617732056e+02 4.434548282e+03 0.34 2.699287838e+03 2.119150261e+03 3.554771817e+03 3.536991671e+01 2.295505840e+02 3.807559190e+03 0.36 2.473128595e+03 1.947783666e+03 3.268920340e+03 3.311310267e+01 2.022766162e+02 3.287255585e+03 0.38 2.266565546e+03 1.789899388e+03 3.005473426e+03 3.106631805e+01 1.790315598e+02 2.852342662e+03 0.40 2.077686446e+03 1.644448416e+03 2.762699261e+03 2.919796226e+01 1.590960763e+02 2.486389463e+03 0.42 1.904819317e+03 1.510464725e+03 2.539000498e+03 2.748270276e+01 1.419011222e+02 2.176580828e+03 0.44 1.746489734e+03 1.387058087e+03 2.332903230e+03 2.589999717e+01 1.269919412e+02 1.912824018e+03 0.46 1.601388358e+03 1.273407693e+03 2.143047066e+03 2.443301251e+01 1.140017975e+02 1.687100247e+03 0.48 1.468345718e+03 1.168756455e+03 1.968176138e+03 2.306782304e+01 1.026325185e+02 1.492987289e+03 0.50 1.346312268e+03 1.072405857e+03 1.807130909e+03 2.179280593e+01 9.263986730e+01 1.325303243e+03 0.52 1.234342344e+03 9.837112971e+02 1.658840690e+03 2.059818143e+01 8.382243489e+01 1.179838313e+03 0.54 1.131581058e+03 9.020778322e+02 1.522316774e+03 1.947565845e+01 7.601310042e+01 1.053150549e+03 0.56 1.037253433e+03 8.269563022e+02 1.396646141e+03 1.841815845e+01 6.907239696e+01 9.424088246e+02 0.58 9.506552993e+02 7.578397724e+02 1.280985656e+03 1.741959864e+01 6.288332090e+01 8.452713503e+02 0.60 8.711455634e+02 6.942602704e+02 1.174556737e+03 1.647471982e+01 5.734722814e+01 7.597907505e+02 0.62 7.981395859e+02 6.357857862e+02 1.076640432e+03 1.557894875e+01 5.238056743e+01 6.843394404e+02 0.64 7.311034577e+02 5.820175124e+02 9.865728776e+02 1.472828717e+01 4.791226509e+01 6.175506291e+02 0.66 6.695490107e+02 5.325873003e+02 9.037411168e+02 1.391922168e+01 4.388161232e+01 5.582712803e+02 0.68 6.130294419e+02 4.871553158e+02 8.275792248e+02 1.314865000e+01 4.023655193e+01 5.055244638e+02 0.70 5.611354508e+02 4.454078771e+02 7.575647388e+02 1.241382040e+01 3.693228119e+01 4.584790508e+02 0.72 5.134918107e+02 4.070554587e+02 6.932153568e+02 1.171228147e+01 3.393010403e+01 4.164251474e+02 0.74 4.697543121e+02 3.718308494e+02 6.340858869e+02 1.104184029e+01 3.119648642e+01 3.787541340e+02 0.76 4.296070267e+02 3.394874508e+02 5.797654280e+02 1.040052748e+01 2.870227403e+01 3.449423452e+02 0.78 3.927598478e+02 3.097977056e+02 5.298747638e+02 9.786567785e+00 2.642204115e+01 3.145376557e+02 0.80 3.589462746e+02 2.825516464e+02 4.840639534e+02 9.198355166e+00 2.433354795e+01 2.871484355e+02 0.82 3.279214083e+02 2.575555534e+02 4.420101046e+02 8.634431727e+00 2.241728522e+01 2.624343921e+02 0.84 2.994601374e+02 2.346307156e+02 4.034153141e+02 8.093469684e+00 2.065609142e+01 2.400989552e+02 0.86 2.733554892e+02 2.136122848e+02 3.680047642e+02 7.574255981e+00 1.903482994e+01 2.198829288e+02 0.88 2.494171309e+02 1.943482170e+02 3.355249625e+02 7.075679039e+00 1.754011533e+01 2.015591625e+02 0.90 2.274700026e+02 1.766982938e+02 3.057421149e+02 6.596717331e+00 1.616008105e+01 1.849280744e+02 0.92 2.073530716e+02 1.605332177e+02 2.784406205e+02 6.136429518e+00 1.488418161e+01 1.698138758e+02 0.94 1.889181923e+02 1.457337769e+02 2.534216814e+02 5.693945848e+00 1.370302335e+01 1.560613679e+02 0.96 1.720289313e+02 1.321900717e+02 2.305020163e+02 5.268460691e+00 1.260821961e+01 1.435332248e+02 0.98 1.560591479e+02 1.198008012e+02 2.094829238e+02 4.859226001e+00 1.159229774e+01 1.321076774e+02 1.00 1.399441696e+02 1.084726028e+02 1.897034373e+02 4.465545585e+00 1.071172926e+01 1.216765299e+02 1.02 1.241264447e+02 9.811944214e+01 1.709901033e+02 4.086770074e+00 1.040647050e+01 1.121434630e+02 1.04 1.089735462e+02 8.866204973e+01 1.533896786e+02 3.722292535e+00 1.056801911e+01 1.034225496e+02 1.06 9.473104457e+01 8.002739960e+01 1.369357379e+02 3.375393588e+00 1.100832979e+01 9.530980908e+01 1.08 8.154983338e+01 7.214822793e+01 1.216454915e+02 3.125213582e+00 1.158730555e+01 8.715041994e+01 1.10 6.950848126e+01 6.496258818e+01 1.075193559e+02 2.975852798e+00 1.220298445e+01 7.907839665e+01 1.12 5.863133532e+01 5.841343990e+01 9.454200998e+01 2.895310629e+00 1.278347187e+01 7.127829029e+01 1.14 4.890306512e+01 5.244826893e+01 8.268429624e+01 2.858122200e+00 1.328035776e+01 6.387210674e+01 1.16 4.028024851e+01 4.701873642e+01 7.190554179e+01 2.844248542e+00 1.366336050e+01 5.693485110e+01 1.18 3.270048562e+01 4.208035456e+01 6.215599062e+01 2.838204793e+00 1.391599863e+01 5.050670284e+01 1.20 2.608948924e+01 3.759218703e+01 5.337916309e+01 2.828304691e+00 1.403210742e+01 4.460243868e+01 1.22 2.036651888e+01 3.351657230e+01 4.551402745e+01 2.806007567e+00 1.401305334e+01 3.921868632e+01 1.24 1.544846720e+01 2.981886797e+01 3.849691520e+01 2.765357191e+00 1.386552617e+01 3.433946678e+01 1.26 1.125286671e+01 2.646721466e+01 3.226315857e+01 2.702500241e+00 1.359980194e+01 2.994040276e+01 1.28 7.700032679e+00 2.343231791e+01 2.674844539e+01 2.615275187e+00 1.322839235e+01 2.599188080e+01 1.30 4.714525893e+00 2.068724674e+01 2.188990454e+01 2.502863215e+00 1.276500876e+01 2.246139952e+01 1.32 2.226084658e+00 1.820724761e+01 1.762694628e+01 2.365492715e+00 1.222378009e+01 1.931528857e+01 1.34 1.701486346e-01 1.596957251e+01 1.390188355e+01 2.204190950e+00 1.161867596e+01 1.651994089e+01 1.36 -1.511924488e+00 1.395332034e+01 1.066036476e+01 2.020576632e+00 1.096309326e+01 1.404267358e+01 1.38 -2.872871101e+00 1.213929027e+01 7.851646859e+00 1.816687721e+00 1.026957275e+01 1.185230548e+01 1.40 -3.959696522e+00 1.050984639e+01 5.428736469e+00 1.594839920e+00 9.549617428e+00 9.919522037e+00 1.42 -4.813962340e+00 9.048792643e+00 3.348424798e+00 1.357511381e+00 8.813589923e+00 8.217081914e+00 1.44 -5.472147512e+00 7.741257399e+00 1.571238294e+00 1.107249919e+00 8.070670477e+00 6.719906842e+00 1.46 -5.966050796e+00 6.573586751e+00 6.132563084e-02 8.465994421e-01 7.328859961e+00 5.405088406e+00 1.48 -6.323212751e+00 5.533246029e+00 -1.213702628e+00 5.780426412e-01 6.595016073e+00 4.251835952e+00 1.50 -6.567339703e+00 4.608728822e+00 -2.282967471e+00 3.039574459e-01 5.874912968e+00 3.241384692e+00 1.52 -6.718716437e+00 3.789727663e+00 -3.172535532e+00 2.658497404e-02 5.173316173e+00 2.356879051e+00 1.54 -6.794600162e+00 3.200120604e+00 -3.905645210e+00 -2.519929042e-01 4.494067249e+00 1.583240951e+00 1.56 -6.809589191e+00 3.254509853e+00 -4.502936723e+00 -5.298680809e-01 3.840173123e+00 9.070315153e-01 1.58 -6.775963000e+00 3.605086230e+00 -4.982680119e+00 -8.053142882e-01 3.213896486e+00 3.163119369e-01 1.60 -6.703992597e+00 3.986127266e+00 -5.360997282e+00 -1.076789893e+00 2.616844867e+00 -1.994931640e-01 1.62 -6.602220179e+00 4.259269447e+00 -5.652074134e+00 -1.342936558e+00 2.050056094e+00 -6.497264730e-01 1.64 -6.477709066e+00 4.366967852e+00 -5.868361037e+00 -1.602574650e+00 1.514078941e+00 -1.042621397e+00 1.66 -6.336265250e+00 4.300422466e+00 -6.020760082e+00 -1.854696122e+00 1.009048142e+00 -1.385417333e+00 1.68 -6.182632010e+00 4.077966843e+00 -6.118798122e+00 -2.098455587e+00 5.347530456e-01 -1.684465835e+00 1.70 -6.020659873e+00 3.730900690e+00 -6.170785593e+00 -2.333160086e+00 9.069987130e-02 -1.945327976e+00 1.72 -5.853453943e+00 3.294567286e+00 -6.183961093e+00 -2.558257986e+00 -3.238325315e-01 -2.172862963e+00 1.74 -5.683500750e+00 2.803046492e+00 -6.164622062e+00 -2.773327430e+00 -7.097433088e-01 -2.371308166e+00 1.76 -5.512776878e+00 2.286288481e+00 -6.118242313e+00 -2.978064589e+00 -1.068066249e+00 -2.544351324e+00 1.78 -5.342841363e+00 1.768846908e+00 -6.049577065e+00 -3.172271981e+00 -1.399932178e+00 -2.695195276e+00 1.80 -5.174914214e+00 1.269615027e+00 -5.962756310e+00 -3.355847063e+00 -1.706536679e+00 -2.826615835e+00 1.82 -5.009941774e+00 8.021566569e-01 -5.861367467e+00 -3.528771197e+00 -1.989112675e+00 -2.941013364e+00 1.84 -4.848651128e+00 3.753503142e-01 -5.748528127e+00 -3.691099157e+00 -2.248907467e+00 -3.040458520e+00 1.86 -4.691595573e+00 -5.834908056e-03 -5.626949806e+00 -3.842949221e+00 -2.487163754e+00 -3.126732922e+00 1.88 -4.539192044e+00 -3.395463756e-01 -5.498993511e+00 -3.984493896e+00 -2.705104213e+00 -3.201365227e+00 1.90 -4.391751709e+00 -6.263074901e-01 -5.366717904e+00 -4.115951344e+00 -2.903919213e+00 -3.265662976e+00 1.92 -4.249504714e+00 -8.683641630e-01 -5.231920740e+00 -4.237577491e+00 -3.084757281e+00 -3.320740758e+00 1.94 -4.112620024e+00 -1.069133663e+00 -5.096174220e+00 -4.349658822e+00 -3.248717953e+00 -3.367545087e+00 1.96 -3.981225369e+00 -1.232757218e+00 -4.960854785e+00 -4.452505875e+00 -3.396846655e+00 -3.406876320e+00 1.98 -3.855431468e+00 -1.363749070e+00 -4.827170922e+00 -4.546447386e+00 -3.530131347e+00 -3.439408023e+00 2.00 -3.735340410e+00 -1.466731228e+00 -4.696193485e+00 -4.631825067e+00 -3.649500714e+00 -3.465704055e+00 2.02 -3.621046780e+00 -1.546240177e+00 -4.568870754e+00 -4.708988997e+00 -3.755826169e+00 -3.486233635e+00 2.04 -3.512637737e+00 -1.606591239e+00 -4.446033944e+00 -4.778293569e+00 -3.849928126e+00 -3.501388153e+00 2.06 -3.410192012e+00 -1.651785725e+00 -4.328399015e+00 -4.840093977e+00 -3.932580022e+00 -3.511515029e+00 2.08 -3.313777505e+00 -1.685445256e+00 -4.216563785e+00 -4.894743163e+00 -4.004511416e+00 -3.516938222e+00 2.10 -3.223447091e+00 -1.710756686e+00 -4.110996710e+00 -4.942589068e+00 -4.066410855e+00 -3.517960964e+00 2.12 -3.139232130e+00 -1.730409260e+00 -4.012029232e+00 -4.983972621e+00 -4.118928489e+00 -3.514867478e+00 2.14 -3.061133024e+00 -1.746505979e+00 -3.919842323e+00 -5.019226057e+00 -4.162678484e+00 -3.507924619e+00 2.16 -2.989106086e+00 -1.760437691e+00 -3.834446151e+00 -5.048671458e+00 -4.198241229e+00 -3.497383438e+00 2.18 -2.923046090e+00 -1.772735272e+00 -3.755657983e+00 -5.072619601e+00 -4.226165335e+00 -3.483480657e+00 2.20 -2.862764134e+00 -1.782981280e+00 -3.683081680e+00 -5.091369074e+00 -4.246969475e+00 -3.466440049e+00 2.22 -2.807961315e+00 -1.789898319e+00 -3.616093188e+00 -5.105205634e+00 -4.261144056e+00 -3.446473714e+00 2.24 -2.758200177e+00 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