# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Ti-Mn # implementation = 2025--Sharifi-H--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 Ti Ti Mn Ti Mn Mn 0.02 6.954133520e+02 1.385234477e+04 8.535592855e+03 0.04 3.373286853e+02 1.246819347e+04 7.564245246e+03 0.06 2.202533478e+02 1.140346397e+04 6.880819933e+03 0.08 1.626789209e+02 1.047074698e+04 6.300277493e+03 0.10 1.286863023e+02 9.628661276e+03 5.783430366e+03 0.12 1.063475260e+02 8.860223278e+03 5.315325343e+03 0.14 9.057880543e+01 8.155670084e+03 4.888078684e+03 0.16 7.885673538e+01 7.508147931e+03 4.496575714e+03 0.18 6.979212447e+01 6.912260291e+03 4.137029258e+03 0.20 6.256026894e+01 6.363474291e+03 3.806395640e+03 0.22 5.664246515e+01 5.857840126e+03 3.502102980e+03 0.24 5.169723187e+01 5.391841794e+03 3.221910149e+03 0.26 4.749123708e+01 4.962309039e+03 2.963826348e+03 0.28 4.386001067e+01 4.566360475e+03 2.726061288e+03 0.30 4.068452969e+01 4.201363868e+03 2.506992025e+03 0.32 3.787667941e+01 3.864906495e+03 2.305139388e+03 0.34 3.536991671e+01 3.554771817e+03 2.119150261e+03 0.36 3.311310267e+01 3.268920340e+03 1.947783666e+03 0.38 3.106631805e+01 3.005473426e+03 1.789899388e+03 0.40 2.919796226e+01 2.762699261e+03 1.644448416e+03 0.42 2.748270276e+01 2.539000498e+03 1.510464725e+03 0.44 2.589999717e+01 2.332903230e+03 1.387058087e+03 0.46 2.443301251e+01 2.143047066e+03 1.273407693e+03 0.48 2.306782304e+01 1.968176138e+03 1.168756455e+03 0.50 2.179280593e+01 1.807130909e+03 1.072405857e+03 0.52 2.059818143e+01 1.658840690e+03 9.837112971e+02 0.54 1.947565845e+01 1.522316774e+03 9.020778322e+02 0.56 1.841815845e+01 1.396646141e+03 8.269563022e+02 0.58 1.741959864e+01 1.280985656e+03 7.578397724e+02 0.60 1.647471982e+01 1.174556737e+03 6.942602704e+02 0.62 1.557894875e+01 1.076640432e+03 6.357857862e+02 0.64 1.472828717e+01 9.865728776e+02 5.820175124e+02 0.66 1.391922168e+01 9.037411168e+02 5.325873003e+02 0.68 1.314865000e+01 8.275792248e+02 4.871553158e+02 0.70 1.241382040e+01 7.575647388e+02 4.454078771e+02 0.72 1.171228147e+01 6.932153568e+02 4.070554587e+02 0.74 1.104184029e+01 6.340858869e+02 3.718308494e+02 0.76 1.040052748e+01 5.797654280e+02 3.394874508e+02 0.78 9.786567785e+00 5.298747638e+02 3.097977056e+02 0.80 9.198355166e+00 4.840639534e+02 2.825516464e+02 0.82 8.634431727e+00 4.420101046e+02 2.575555534e+02 0.84 8.093469684e+00 4.034153141e+02 2.346307156e+02 0.86 7.574255981e+00 3.680047642e+02 2.136122848e+02 0.88 7.075679039e+00 3.355249625e+02 1.943482170e+02 0.90 6.596717331e+00 3.057421149e+02 1.766982938e+02 0.92 6.136429518e+00 2.784406205e+02 1.605332177e+02 0.94 5.693945848e+00 2.534216814e+02 1.457337769e+02 0.96 5.268460691e+00 2.305020163e+02 1.321900717e+02 0.98 4.859226001e+00 2.094829238e+02 1.198008012e+02 1.00 4.465545585e+00 1.897034373e+02 1.084726028e+02 1.02 4.086770074e+00 1.709901033e+02 9.811944214e+01 1.04 3.722292535e+00 1.533896786e+02 8.866204973e+01 1.06 3.375393588e+00 1.369357379e+02 8.002739960e+01 1.08 3.125213582e+00 1.216454915e+02 7.214822793e+01 1.10 2.975852798e+00 1.075193559e+02 6.496258818e+01 1.12 2.895310629e+00 9.454200998e+01 5.841343990e+01 1.14 2.858122200e+00 8.268429624e+01 5.244826893e+01 1.16 2.844248542e+00 7.190554179e+01 4.701873642e+01 1.18 2.838204793e+00 6.215599062e+01 4.208035456e+01 1.20 2.828304691e+00 5.337916309e+01 3.759218703e+01 1.22 2.806007567e+00 4.551402745e+01 3.351657230e+01 1.24 2.765357191e+00 3.849691520e+01 2.981886797e+01 1.26 2.702500241e+00 3.226315857e+01 2.646721466e+01 1.28 2.615275187e+00 2.674844539e+01 2.343231791e+01 1.30 2.502863215e+00 2.188990454e+01 2.068724674e+01 1.32 2.365492715e+00 1.762694628e+01 1.820724761e+01 1.34 2.204190950e+00 1.390188355e+01 1.596957251e+01 1.36 2.020576632e+00 1.066036476e+01 1.395332034e+01 1.38 1.816687721e+00 7.851646859e+00 1.213929027e+01 1.40 1.594839920e+00 5.428736469e+00 1.050984639e+01 1.42 1.357511381e+00 3.348424798e+00 9.048792643e+00 1.44 1.107249919e+00 1.571238294e+00 7.741257399e+00 1.46 8.465994421e-01 6.132563084e-02 6.573586751e+00 1.48 5.780426412e-01 -1.213702628e+00 5.533246029e+00 1.50 3.039574459e-01 -2.282967471e+00 4.608728822e+00 1.52 2.658497404e-02 -3.172535532e+00 3.789727663e+00 1.54 -2.519929042e-01 -3.905645210e+00 3.200120604e+00 1.56 -5.298680809e-01 -4.502936723e+00 3.254509853e+00 1.58 -8.053142882e-01 -4.982680119e+00 3.605086230e+00 1.60 -1.076789893e+00 -5.360997282e+00 3.986127266e+00 1.62 -1.342936558e+00 -5.652074134e+00 4.259269447e+00 1.64 -1.602574650e+00 -5.868361037e+00 4.366967852e+00 1.66 -1.854696122e+00 -6.020760082e+00 4.300422466e+00 1.68 -2.098455587e+00 -6.118798122e+00 4.077966843e+00 1.70 -2.333160086e+00 -6.170785593e+00 3.730900690e+00 1.72 -2.558257986e+00 -6.183961093e+00 3.294567286e+00 1.74 -2.773327430e+00 -6.164622062e+00 2.803046492e+00 1.76 -2.978064589e+00 -6.118242313e+00 2.286288481e+00 1.78 -3.172271981e+00 -6.049577065e+00 1.768846908e+00 1.80 -3.355847063e+00 -5.962756310e+00 1.269615027e+00 1.82 -3.528771197e+00 -5.861367467e+00 8.021566569e-01 1.84 -3.691099157e+00 -5.748528127e+00 3.753503142e-01 1.86 -3.842949221e+00 -5.626949806e+00 -5.834908056e-03 1.88 -3.984493896e+00 -5.498993511e+00 -3.395463756e-01 1.90 -4.115951344e+00 -5.366717904e+00 -6.263074901e-01 1.92 -4.237577491e+00 -5.231920740e+00 -8.683641630e-01 1.94 -4.349658822e+00 -5.096174220e+00 -1.069133663e+00 1.96 -4.452505875e+00 -4.960854785e+00 -1.232757218e+00 1.98 -4.546447386e+00 -4.827170922e+00 -1.363749070e+00 2.00 -4.631825067e+00 -4.696193485e+00 -1.466731228e+00 2.02 -4.708988997e+00 -4.568870754e+00 -1.546240177e+00 2.04 -4.778293569e+00 -4.446033944e+00 -1.606591239e+00 2.06 -4.840093977e+00 -4.328399015e+00 -1.651785725e+00 2.08 -4.894743163e+00 -4.216563785e+00 -1.685445256e+00 2.10 -4.942589068e+00 -4.110996710e+00 -1.710756686e+00 2.12 -4.983972621e+00 -4.012029232e+00 -1.730409260e+00 2.14 -5.019226057e+00 -3.919842323e+00 -1.746505979e+00 2.16 -5.048671458e+00 -3.834446151e+00 -1.760437691e+00 2.18 -5.072619601e+00 -3.755657983e+00 -1.772735272e+00 2.20 -5.091369074e+00 -3.683081680e+00 -1.782981280e+00 2.22 -5.105205634e+00 -3.616093188e+00 -1.789898319e+00 2.24 -5.114401778e+00 -3.553836499e+00 -1.791767090e+00 2.26 -5.119216497e+00 -3.495234061e+00 -1.787144901e+00 2.28 -5.119895193e+00 -3.439016942e+00 -1.775427201e+00 2.30 -5.116669732e+00 -3.383786047e+00 -1.756747336e+00 2.32 -5.109758860e+00 -3.328123543e+00 -1.731483812e+00 2.34 -5.099370560e+00 -3.270767133e+00 -1.700140994e+00 2.36 -5.085704123e+00 -3.210821623e+00 -1.663595450e+00 2.38 -5.068950572e+00 -3.147927640e+00 -1.623094242e+00 2.40 -5.049292959e+00 -3.082292824e+00 -1.579916570e+00 2.42 -5.026906646e+00 -3.014553892e+00 -1.535079336e+00 2.44 -5.001959579e+00 -2.945536277e+00 -1.489280858e+00 2.46 -4.974612548e+00 -2.876023099e+00 -1.442991002e+00 2.48 -4.945019448e+00 -2.806611880e+00 -1.396551512e+00 2.50 -4.913327519e+00 -2.737708181e+00 -1.350239070e+00 2.52 -4.879677588e+00 -2.669572665e+00 -1.304287846e+00 2.54 -4.844204299e+00 -2.602376225e+00 -1.258892044e+00 2.56 -4.807036335e+00 -2.536240520e+00 -1.214211382e+00 2.58 -4.768296637e+00 -2.471259358e+00 -1.170375722e+00 2.60 -4.728102613e+00 -2.407507748e+00 -1.127489089e+00 2.62 -4.686566338e+00 -2.345045610e+00 -1.085633198e+00 2.64 -4.643794755e+00 -2.283919798e+00 -1.044870560e+00 2.66 -4.599889863e+00 -2.224165644e+00 -1.005247208e+00 2.68 -4.554948904e+00 -2.165808318e+00 -9.667950822e-01 2.70 -4.509064541e+00 -2.108864047e+00 -9.295341292e-01 2.72 -4.462325034e+00 -2.053341220e+00 -8.934741289e-01 2.74 -4.414814404e+00 -1.999241387e+00 -8.586162945e-01 2.76 -4.366612603e+00 -1.946560150e+00 -8.249546659e-01 2.78 -4.317795666e+00 -1.895287972e+00 -7.924773222e-01 2.80 -4.268435868e+00 -1.845410895e+00 -7.611674346e-01 2.82 -4.218601872e+00 -1.796911187e+00 -7.310041787e-01 2.84 -4.168358870e+00 -1.749767911e+00 -7.019635227e-01 2.86 -4.117768725e+00 -1.703957442e+00 -6.740189075e-01 2.88 -4.066890102e+00 -1.659453916e+00 -6.471418301e-01 2.90 -4.015778603e+00 -1.616229639e+00 -6.213023441e-01 2.92 -3.964486886e+00 -1.574255439e+00 -5.964694860e-01 2.94 -3.913069046e+00 -1.533500992e+00 -5.726116380e-01 2.96 -3.861592177e+00 -1.493935099e+00 -5.496968337e-01 2.98 -3.810121641e+00 -1.455525941e+00 -5.276930161e-01 3.00 -3.758716939e+00 -1.418241297e+00 -5.065682512e-01 3.02 -3.707432161e+00 -1.382048740e+00 -4.862909070e-01 3.04 -3.656316393e+00 -1.346915808e+00 -4.668297977e-01 3.06 -3.605414104e+00 -1.312810150e+00 -4.481543025e-01 3.08 -3.554765500e+00 -1.279699655e+00 -4.302344589e-01 3.10 -3.504406851e+00 -1.247552560e+00 -4.130410362e-01 3.12 -3.454370806e+00 -1.216337541e+00 -3.965455909e-01 3.14 -3.404686668e+00 -1.186023797e+00 -3.807205073e-01 3.16 -3.355380664e+00 -1.156581109e+00 -3.655390248e-01 3.18 -3.306476188e+00 -1.127979896e+00 -3.509752550e-01 3.20 -3.257994029e+00 -1.100191261e+00 -3.370041887e-01 3.22 -3.209952581e+00 -1.073187027e+00 -3.236016959e-01 3.24 -3.162368038e+00 -1.046939761e+00 -3.107445189e-01 3.26 -3.115254575e+00 -1.021422801e+00 -2.984102604e-01 3.28 -3.068624517e+00 -9.966102725e-01 -2.865773666e-01 3.30 -3.022488492e+00 -9.724770976e-01 -2.752251080e-01 3.32 -2.976855578e+00 -9.489990070e-01 -2.643335555e-01 3.34 -2.931733431e+00 -9.261525461e-01 -2.538835563e-01 3.36 -2.887128414e+00 -9.039150798e-01 -2.438567066e-01 3.38 -2.843045707e+00 -8.822647960e-01 -2.342353238e-01 3.40 -2.799489413e+00 -8.611807102e-01 -2.250024179e-01 3.42 -2.756462657e+00 -8.406426684e-01 -2.161416621e-01 3.44 -2.713967676e+00 -8.206313523e-01 -2.076373636e-01 3.46 -2.672005899e+00 -8.011282845e-01 -1.994744346e-01 3.48 -2.630578031e+00 -7.821158339e-01 -1.916383636e-01 3.50 -2.589684116e+00 -7.635772204e-01 -1.841151880e-01 3.52 -2.549323610e+00 -7.454965148e-01 -1.768914670e-01 3.54 -2.509495437e+00 -7.278586257e-01 -1.699542568e-01 3.56 -2.470198050e+00 -7.106492595e-01 -1.632910871e-01 3.58 -2.431429478e+00 -6.938548144e-01 -1.568899399e-01 3.60 -2.393187376e+00 -6.774621305e-01 -1.507392308e-01 3.62 -2.355469071e+00 -6.614579012e-01 -1.448277932e-01 3.64 -2.318271596e+00 -6.458272740e-01 -1.391448659e-01 3.66 -2.281591734e+00 -6.305504131e-01 -1.336800841e-01 3.68 -2.245426045e+00 -6.155937108e-01 -1.284234752e-01 3.70 -2.209770898e+00 -6.008862681e-01 -1.233654576e-01 3.72 -2.174622496e+00 -5.862539204e-01 -1.184968447e-01 3.74 -2.139976899e+00 -5.712260952e-01 -1.138088527e-01 3.76 -2.105830042e+00 -5.544568222e-01 -1.092931117e-01 3.78 -2.072177750e+00 -5.320626537e-01 -1.049416805e-01 3.80 -2.039015755e+00 -4.941074739e-01 -1.007470625e-01 3.82 -2.006339700e+00 -4.261215186e-01 -9.670222271e-02 3.84 -1.974145150e+00 -3.388776279e-01 -9.280060276e-02 3.86 -1.942427597e+00 -2.742534027e-01 -8.903613332e-02 3.88 -1.911182465e+00 -2.419641956e-01 -8.540324086e-02 3.90 -1.880405111e+00 -2.265970956e-01 -8.189684719e-02 3.92 -1.850090830e+00 -2.172587153e-01 -7.851236003e-02 3.94 -1.820234853e+00 -2.097863271e-01 -7.524565348e-02 3.96 -1.790832346e+00 -2.029467267e-01 -7.209303771e-02 3.98 -1.761878404e+00 -1.964259018e-01 -6.905121847e-02 4.00 -1.733368034e+00 -1.901485402e-01 -6.611724742e-02 4.02 -1.705296125e+00 -1.840922981e-01 -6.328846532e-02 4.04 -1.677657385e+00 -1.782448984e-01 -6.056244089e-02 4.06 -1.650446233e+00 -1.725957438e-01 -5.793690826e-02 4.08 -1.623656597e+00 -1.671346444e-01 -5.540970635e-02 4.10 -1.597281546e+00 -1.618517877e-01 -5.297872316e-02 4.12 -1.571312621e+00 -1.567378691e-01 -5.064184760e-02 4.14 -1.545738573e+00 -1.517842075e-01 -4.839693064e-02 4.16 -1.520542945e+00 -1.469828190e-01 -4.624175703e-02 4.18 -1.495699299e+00 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