# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Ti-Al-Mn # implementation = 2025--Sharifi-H--Ti-Al-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 Ti Mn Mn Ti Ti Al Al Al Mn Al Ti 0.02 1.385234477e+04 8.535592855e+03 6.954133520e+02 1.028140289e+05 1.546737026e+04 8.205602174e+03 0.04 1.246819347e+04 7.564245246e+03 3.373286853e+02 4.400192354e+04 1.031710795e+04 3.620341894e+03 0.06 1.140346397e+04 6.880819933e+03 2.202533478e+02 2.553665024e+04 8.330846678e+03 2.155921370e+03 0.08 1.047074698e+04 6.300277493e+03 1.626789209e+02 1.685684394e+04 7.148826714e+03 1.455829595e+03 0.10 9.628661276e+03 5.783430366e+03 1.286863023e+02 1.196920789e+04 6.303335990e+03 1.055361569e+03 0.12 8.860223278e+03 5.315325343e+03 1.063475260e+02 8.910587048e+03 5.638158367e+03 8.010843850e+02 0.14 8.155670084e+03 4.888078684e+03 9.057880543e+01 6.858160167e+03 5.085819453e+03 6.280995444e+02 0.16 7.508147931e+03 4.496575714e+03 7.885673538e+01 5.410802380e+03 4.612005392e+03 5.044770353e+02 0.18 6.912260291e+03 4.137029258e+03 6.979212447e+01 4.351605415e+03 4.197096762e+03 4.128034068e+02 0.20 6.363474291e+03 3.806395640e+03 6.256026894e+01 3.553960781e+03 3.828812156e+03 3.428384880e+02 0.22 5.857840126e+03 3.502102980e+03 5.664246515e+01 2.939466088e+03 3.498881002e+03 2.882003824e+02 0.24 5.391841794e+03 3.221910149e+03 5.169723187e+01 2.457234689e+03 3.201390715e+03 2.447239014e+02 0.26 4.962309039e+03 2.963826348e+03 4.749123708e+01 2.072950668e+03 2.931901709e+03 2.095860330e+02 0.28 4.566360475e+03 2.726061288e+03 4.386001067e+01 1.762727048e+03 2.686943877e+03 1.808121109e+02 0.30 4.201363868e+03 2.506992025e+03 4.068452969e+01 1.509490653e+03 2.463715433e+03 1.569836326e+02 0.32 3.864906495e+03 2.305139388e+03 3.787667941e+01 1.300762017e+03 2.259894445e+03 1.370581095e+02 0.34 3.554771817e+03 2.119150261e+03 3.536991671e+01 1.127243071e+03 2.073516189e+03 1.202541327e+02 0.36 3.268920340e+03 1.947783666e+03 3.311310267e+01 9.818915000e+02 1.902890540e+03 1.059758958e+02 0.38 3.005473426e+03 1.789899388e+03 3.106631805e+01 8.592966724e+02 1.746544398e+03 9.376224179e+01 0.40 2.762699261e+03 1.644448416e+03 2.919796226e+01 7.552492328e+02 1.603180386e+03 8.325148881e+01 0.42 2.539000498e+03 1.510464725e+03 2.748270276e+01 6.664381665e+02 1.471646398e+03 7.415665115e+01 0.44 2.332903230e+03 1.387058087e+03 2.589999717e+01 5.902332895e+02 1.350912531e+03 6.624762916e+01 0.46 2.143047066e+03 1.273407693e+03 2.443301251e+01 5.245267649e+02 1.240053216e+03 5.933821299e+01 0.48 1.968176138e+03 1.168756455e+03 2.306782304e+01 4.676158915e+02 1.138233077e+03 5.327645137e+01 0.50 1.807130909e+03 1.072405857e+03 2.179280593e+01 4.181151742e+02 1.044695510e+03 4.793740652e+01 0.52 1.658840690e+03 9.837112971e+02 2.059818143e+01 3.748897255e+02 9.587533077e+02 4.321764776e+01 0.54 1.522316774e+03 9.020778322e+02 1.947565845e+01 3.370042203e+02 8.797808369e+02 3.903101313e+01 0.56 1.396646141e+03 8.269563022e+02 1.841815845e+01 3.036833835e+02 8.072074257e+02 3.530531195e+01 0.58 1.280985656e+03 7.578397724e+02 1.741959864e+01 2.742811966e+02 7.405117065e+02 3.197974050e+01 0.60 1.174556737e+03 6.942602704e+02 1.647471982e+01 2.482566582e+02 6.792167246e+02 2.900258879e+01 0.62 1.076640432e+03 6.357857862e+02 1.557894875e+01 2.251545792e+02 6.228856714e+02 2.676126568e+01 0.64 9.865728776e+02 5.820175124e+02 1.472828717e+01 2.045902836e+02 5.711181359e+02 2.635936593e+01 0.66 9.037411168e+02 5.325873003e+02 1.391922168e+01 1.862373133e+02 5.235467851e+02 2.727672714e+01 0.68 8.275792248e+02 4.871553158e+02 1.314865000e+01 1.698175110e+02 4.798344116e+02 2.901383965e+01 0.70 7.575647388e+02 4.454078771e+02 1.241382040e+01 1.550929773e+02 4.396712930e+02 3.119747886e+01 0.72 6.932153568e+02 4.070554587e+02 1.171228147e+01 1.418595005e+02 4.027728195e+02 3.355331262e+01 0.74 6.340858869e+02 3.718308494e+02 1.104184029e+01 1.299411797e+02 3.688773566e+02 3.588413459e+01 0.76 5.797654280e+02 3.394874508e+02 1.040052748e+01 1.191859969e+02 3.377443121e+02 3.805257043e+01 0.78 5.298747638e+02 3.097977056e+02 9.786567785e+00 1.094621533e+02 3.091523838e+02 3.996734029e+01 0.80 4.840639534e+02 2.825516464e+02 9.198355166e+00 1.006550318e+02 2.828979675e+02 4.157237523e+01 0.82 4.420101046e+02 2.575555534e+02 8.634431727e+00 9.266466413e+01 2.587937069e+02 4.283819411e+01 0.84 4.034153141e+02 2.346307156e+02 8.093469684e+00 8.540361118e+01 2.366671719e+02 4.375509578e+01 0.86 3.680047642e+02 2.136122848e+02 7.574255981e+00 7.879518652e+01 2.163596507e+02 4.432780591e+01 0.88 3.355249625e+02 1.943482170e+02 7.075679039e+00 7.277195764e+01 1.977250455e+02 4.457128065e+01 0.90 3.057421149e+02 1.766982938e+02 6.596717331e+00 6.727448037e+01 1.806287788e+02 4.450744165e+01 0.92 2.784406205e+02 1.605332177e+02 6.136429518e+00 6.225022684e+01 1.648635155e+02 4.416265304e+01 0.94 2.534216814e+02 1.457337769e+02 5.693945848e+00 5.765267227e+01 1.498956696e+02 4.356578985e+01 0.96 2.305020163e+02 1.321900717e+02 5.268460691e+00 5.344048899e+01 1.357782525e+02 4.274677884e+01 0.98 2.094829238e+02 1.198008012e+02 4.859226001e+00 4.956436999e+01 1.225884986e+02 4.173551320e+01 1.00 1.897034373e+02 1.084726028e+02 4.465545585e+00 4.596041709e+01 1.103472862e+02 4.056106344e+01 1.02 1.709901033e+02 9.811944214e+01 4.086770074e+00 4.261633517e+01 9.904146665e+01 3.925112122e+01 1.04 1.533896786e+02 8.866204973e+01 3.722292535e+00 3.952021508e+01 8.863831681e+01 3.783162517e+01 1.06 1.369357379e+02 8.002739960e+01 3.375393588e+00 3.665791631e+01 7.909463846e+01 3.632652849e+01 1.08 1.216454915e+02 7.214822793e+01 3.125213582e+00 3.401414415e+01 7.036233196e+01 3.475767447e+01 1.10 1.075193559e+02 6.496258818e+01 2.975852798e+00 3.157322160e+01 6.239169712e+01 3.314475495e+01 1.12 9.454200998e+01 5.841343990e+01 2.895310629e+00 2.931962957e+01 5.513329882e+01 3.150533018e+01 1.14 8.268429624e+01 5.244826893e+01 2.858122200e+00 2.723837337e+01 4.853895759e+01 2.985489307e+01 1.16 7.190554179e+01 4.701873642e+01 2.844248542e+00 2.531521915e+01 4.256222842e+01 2.820696575e+01 1.18 6.215599062e+01 4.208035456e+01 2.838204793e+00 2.353683447e+01 3.715859572e+01 2.657321700e+01 1.20 5.337916309e+01 3.759218703e+01 2.828304691e+00 2.189085907e+01 3.228552526e+01 2.496359292e+01 1.22 4.551402745e+01 3.351657230e+01 2.806007567e+00 2.036592532e+01 2.790245408e+01 2.338645493e+01 1.24 3.849691520e+01 2.981886797e+01 2.765357191e+00 1.895164386e+01 2.397076178e+01 2.184871963e+01 1.26 3.226315857e+01 2.646721466e+01 2.702500241e+00 1.763856548e+01 2.045374399e+01 2.035599745e+01 1.28 2.674844539e+01 2.343231791e+01 2.615275187e+00 1.641812772e+01 1.731659491e+01 1.891272748e+01 1.30 2.188990454e+01 2.068724674e+01 2.502863215e+00 1.528259287e+01 1.452639834e+01 1.752230615e+01 1.32 1.762694628e+01 1.820724761e+01 2.365492715e+00 1.422498140e+01 1.205212371e+01 1.618720901e+01 1.34 1.390188355e+01 1.596957251e+01 2.204190950e+00 1.323900452e+01 9.864622060e+00 1.490910450e+01 1.36 1.066036476e+01 1.395332034e+01 2.020576632e+00 1.231899820e+01 7.936617665e+00 1.368895923e+01 1.38 7.851646859e+00 1.213929027e+01 1.816687721e+00 1.145985982e+01 6.242691634e+00 1.252713489e+01 1.40 5.428736469e+00 1.050984639e+01 1.594839920e+00 1.065698888e+01 4.759255172e+00 1.142347653e+01 1.42 3.348424798e+00 9.048792643e+00 1.357511381e+00 9.906232158e+00 3.464511391e+00 1.037739251e+01 1.44 1.571238294e+00 7.741257399e+00 1.107249919e+00 9.203833482e+00 2.338405292e+00 9.387926603e+00 1.46 6.132563084e-02 6.573586751e+00 8.465994421e-01 8.546388034e+00 1.362562239e+00 8.453821938e+00 1.48 -1.213702628e+00 5.533246029e+00 5.780426412e-01 7.930801617e+00 5.202172466e-01 7.573578361e+00 1.50 -2.282967471e+00 4.608728822e+00 3.039574459e-01 7.354254837e+00 -2.038631231e-01 6.745503667e+00 1.52 -3.172535532e+00 3.789727663e+00 2.658497404e-02 6.814171068e+00 -8.234659373e-01 5.967758282e+00 1.54 -3.905645210e+00 3.200120604e+00 -2.519929042e-01 6.308188170e+00 -1.351021722e+00 5.238394190e+00 1.56 -4.502936723e+00 3.254509853e+00 -5.298680809e-01 5.834133729e+00 -1.797696873e+00 4.555388645e+00 1.58 -4.982680119e+00 3.605086230e+00 -8.053142882e-01 5.390003498e+00 -2.173486885e+00 3.916673218e+00 1.60 -5.360997282e+00 3.986127266e+00 -1.076789893e+00 4.973942613e+00 -2.487309115e+00 3.320158636e+00 1.62 -5.652074134e+00 4.259269447e+00 -1.342936558e+00 4.584229366e+00 -2.747093508e+00 2.763755827e+00 1.64 -5.868361037e+00 4.366967852e+00 -1.602574650e+00 4.219261192e+00 -2.959870340e+00 2.245393585e+00 1.66 -6.020760082e+00 4.300422466e+00 -1.854696122e+00 3.877542563e+00 -3.131854161e+00 1.763033225e+00 1.68 -6.118798122e+00 4.077966843e+00 -2.098455587e+00 3.557674605e+00 -3.268523150e+00 1.314680576e+00 1.70 -6.170785593e+00 3.730900690e+00 -2.333160086e+00 3.258346158e+00 -3.374693580e+00 8.983956346e-01 1.72 -6.183961093e+00 3.294567286e+00 -2.558257986e+00 2.978326078e+00 -3.454589051e+00 5.123001522e-01 1.74 -6.164622062e+00 2.803046492e+00 -2.773327430e+00 2.716456633e+00 -3.511904349e+00 1.545834500e-01 1.76 -6.118242313e+00 2.286288481e+00 -2.978064589e+00 2.471647785e+00 -3.549863354e+00 -1.764933285e-01 1.78 -6.049577065e+00 1.768846908e+00 -3.172271981e+00 2.242872253e+00 -3.571265907e+00 -4.825942985e-01 1.80 -5.962756310e+00 1.269615027e+00 -3.355847063e+00 2.029161228e+00 -3.578541563e+00 -7.653070413e-01 1.82 -5.861367467e+00 8.021566569e-01 -3.528771197e+00 1.829600616e+00 -3.573798463e+00 -1.026141801e+00 1.84 -5.748528127e+00 3.753503142e-01 -3.691099157e+00 1.643327737e+00 -3.558862665e+00 -1.266531483e+00 1.86 -5.626949806e+00 -5.834908056e-03 -3.842949221e+00 1.469528406e+00 -3.535327456e+00 -1.487832325e+00 1.88 -5.498993511e+00 -3.395463756e-01 -3.984493896e+00 1.307434306e+00 -3.504594886e+00 -1.691325149e+00 1.90 -5.366717904e+00 -6.263074901e-01 -4.115951344e+00 1.156320630e+00 -3.467895618e+00 -1.878217043e+00 1.92 -5.231920740e+00 -8.683641630e-01 -4.237577491e+00 1.015503926e+00 -3.426305317e+00 -2.049643418e+00 1.94 -5.096174220e+00 -1.069133663e+00 -4.349658822e+00 8.843401035e-01 -3.380759726e+00 -2.206670349e+00 1.96 -4.960854785e+00 -1.232757218e+00 -4.452505875e+00 7.622226007e-01 -3.332068524e+00 -2.350297119e+00 1.98 -4.827170922e+00 -1.363749070e+00 -4.546447386e+00 6.485806461e-01 -3.280928063e+00 -2.481458925e+00 2.00 -4.696193485e+00 -1.466731228e+00 -4.631825067e+00 5.428776241e-01 -3.227933073e+00 -2.601029697e+00 2.02 -4.568870754e+00 -1.546240177e+00 -4.708988997e+00 4.446095233e-01 -3.173587428e+00 -2.709825131e+00 2.04 -4.446033944e+00 -1.606591239e+00 -4.778293569e+00 3.533039128e-01 -3.118313378e+00 -2.808605883e+00 2.06 -4.328399015e+00 -1.651785725e+00 -4.840093977e+00 2.685218271e-01 -3.062455957e+00 -2.898077977e+00 2.08 -4.216563785e+00 -1.685445256e+00 -4.894743163e+00 1.898535494e-01 -3.006295394e+00 -2.978897686e+00 2.10 -4.110996710e+00 -1.710756686e+00 -4.942589068e+00 1.169150015e-01 -2.950057965e+00 -3.051667451e+00 2.12 -4.012029232e+00 -1.730409260e+00 -4.983972621e+00 4.934630950e-02 -2.893922980e+00 -3.116947015e+00 2.14 -3.919842323e+00 -1.746505979e+00 -5.019226057e+00 -1.319002562e-02 -2.838029207e+00 -3.175262050e+00 2.16 -3.834446151e+00 -1.760437691e+00 -5.048671458e+00 -7.101185140e-02 -2.782480803e+00 -3.227106175e+00 2.18 -3.755657983e+00 -1.772735272e+00 -5.072619601e+00 -1.244218035e-01 -2.727352759e+00 -3.272942815e+00 2.20 -3.683081680e+00 -1.782981280e+00 -5.091369074e+00 -1.737147306e-01 -2.672695843e+00 -3.313206942e+00 2.22 -3.616093188e+00 -1.789898319e+00 -5.105205634e+00 -2.191897577e-01 -2.618541027e+00 -3.348306720e+00 2.24 -3.553836499e+00 -1.791767090e+00 -5.114401778e+00 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