# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Ti-Mn # implementation = 2025--Sharifi-H--Cu-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 Cu Cu Cu Ti Cu Mn Mn Ti Mn Mn 0.02 6.954133520e+02 4.954943043e+05 1.807710182e+04 2.592190389e+04 1.385234477e+04 8.535592855e+03 0.04 3.373286853e+02 2.067715918e+05 7.905300973e+03 1.513679317e+04 1.246819347e+04 7.564245246e+03 0.06 2.202533478e+02 1.175313404e+05 4.679474139e+03 1.134461672e+04 1.140346397e+04 6.880819933e+03 0.08 1.626789209e+02 7.618510859e+04 3.147732753e+03 9.289947519e+03 1.047074698e+04 6.300277493e+03 0.10 1.286863023e+02 5.320232879e+04 2.276756560e+03 7.936190180e+03 9.628661276e+03 5.783430366e+03 0.12 1.063475260e+02 3.899033190e+04 1.726524435e+03 6.940292374e+03 8.860223278e+03 5.315325343e+03 0.14 9.057880543e+01 2.956217573e+04 1.353794992e+03 6.156207448e+03 8.155670084e+03 4.888078684e+03 0.16 7.885673538e+01 2.298867779e+04 1.088389544e+03 5.511160714e+03 7.508147931e+03 4.496575714e+03 0.18 6.979212447e+01 1.823308975e+04 8.921883953e+02 4.964630297e+03 6.912260291e+03 4.137029258e+03 0.20 6.256026894e+01 1.469336997e+04 7.428551755e+02 4.492057145e+03 6.363474291e+03 3.806395640e+03 0.22 5.664246515e+01 1.199838587e+04 6.265123366e+02 4.077507259e+03 5.857840126e+03 3.502102980e+03 0.24 5.169723187e+01 9.908314076e+03 5.341263380e+02 3.710044579e+03 5.391841794e+03 3.221910149e+03 0.26 4.749123708e+01 8.262186709e+03 4.595883818e+02 3.381800326e+03 4.962309039e+03 2.963826348e+03 0.28 4.386001067e+01 6.948548224e+03 3.986340716e+02 3.086882099e+03 4.566360475e+03 2.726061288e+03 0.30 4.068452969e+01 5.888216958e+03 3.482059796e+02 2.820726655e+03 4.201363868e+03 2.506992025e+03 0.32 3.787667941e+01 5.023710898e+03 3.060615232e+02 2.579698729e+03 3.864906495e+03 2.305139388e+03 0.34 3.536991671e+01 4.312525978e+03 2.705232332e+02 2.360832891e+03 3.554771817e+03 2.119150261e+03 0.36 3.311310267e+01 3.722734097e+03 2.403149637e+02 2.161661986e+03 3.268920340e+03 1.947783666e+03 0.38 3.106631805e+01 3.230018814e+03 2.144514149e+02 1.980099439e+03 3.005473426e+03 1.789899388e+03 0.40 2.919796226e+01 2.815634660e+03 1.921619076e+02 1.814356355e+03 2.762699261e+03 1.644448416e+03 0.42 2.748270276e+01 2.464974559e+03 1.728367070e+02 1.662881659e+03 2.539000498e+03 1.510464725e+03 0.44 2.589999717e+01 2.166544845e+03 1.559884517e+02 1.524317790e+03 2.332903230e+03 1.387058087e+03 0.46 2.443301251e+01 1.911221691e+03 1.412240182e+02 1.397467264e+03 2.143047066e+03 1.273407693e+03 0.48 2.306782304e+01 1.691704041e+03 1.282236801e+02 1.281266913e+03 1.968176138e+03 1.168756455e+03 0.50 2.179280593e+01 1.502105674e+03 1.167254423e+02 1.174767671e+03 1.807130909e+03 1.072405857e+03 0.52 2.059818143e+01 1.337648283e+03 1.065131452e+02 1.077118459e+03 1.658840690e+03 9.837112971e+02 0.54 1.947565845e+01 1.194427931e+03 9.740732097e+01 9.875531412e+02 1.522316774e+03 9.020778322e+02 0.56 1.841815845e+01 1.069235663e+03 8.925809094e+01 9.053798042e+02 1.396646141e+03 8.269563022e+02 0.58 1.741959864e+01 9.594188230e+02 8.193960958e+01 8.299718565e+02 1.280985656e+03 7.578397724e+02 0.60 1.647471982e+01 8.627727970e+02 7.534567273e+01 7.607605371e+02 1.174556737e+03 6.942602704e+02 0.62 1.557894875e+01 7.774559690e+02 6.938622253e+01 6.972285510e+02 1.076640432e+03 6.357857862e+02 0.64 1.472828717e+01 7.019225457e+02 6.398454984e+01 6.389046165e+02 9.865728776e+02 5.820175124e+02 0.66 1.391922168e+01 6.348690383e+02 5.907503489e+01 5.853587469e+02 9.037411168e+02 5.325873003e+02 0.68 1.314865000e+01 5.751914621e+02 5.460131555e+01 5.361981431e+02 8.275792248e+02 4.871553158e+02 0.70 1.241382040e+01 5.219509113e+02 5.051479386e+01 4.910635938e+02 7.575647388e+02 4.454078771e+02 0.72 1.171228147e+01 4.743456724e+02 4.677340942e+01 4.496262993e+02 6.932153568e+02 4.070554587e+02 0.74 1.104184029e+01 4.316885815e+02 4.334063019e+01 4.115850582e+02 6.340858869e+02 3.718308494e+02 0.76 1.040052748e+01 3.933885230e+02 4.018461676e+01 3.766637618e+02 5.797654280e+02 3.394874508e+02 0.78 9.786567785e+00 3.589352330e+02 3.727752691e+01 3.446091541e+02 5.298747638e+02 3.097977056e+02 0.80 9.198355166e+00 3.278867924e+02 3.459493614e+01 3.151888226e+02 4.840639534e+02 2.825516464e+02 0.82 8.634431727e+00 2.998592632e+02 3.211535152e+01 2.881893895e+02 4.420101046e+02 2.575555534e+02 0.84 8.093469684e+00 2.745180749e+02 2.982113994e+01 2.634148792e+02 4.034153141e+02 2.346307156e+02 0.86 7.574255981e+00 2.515708458e+02 2.835446255e+01 2.406852418e+02 3.680047642e+02 2.136122848e+02 0.88 7.075679039e+00 2.307613616e+02 2.902966579e+01 2.198350140e+02 3.355249625e+02 1.943482170e+02 0.90 6.596717331e+00 2.118645162e+02 3.106261587e+01 2.007121022e+02 3.057421149e+02 1.766982938e+02 0.92 6.136429518e+00 1.946820473e+02 3.379182897e+01 1.831766755e+02 2.784406205e+02 1.605332177e+02 0.94 5.693945848e+00 1.790389199e+02 3.674709685e+01 1.671001571e+02 2.534216814e+02 1.457337769e+02 0.96 5.268460691e+00 1.647802584e+02 3.960473488e+01 1.523675943e+02 2.305020163e+02 1.321900717e+02 0.98 4.859226001e+00 1.517687326e+02 4.215221093e+01 1.375424162e+02 2.094829238e+02 1.198008012e+02 1.00 4.465545585e+00 1.398823195e+02 4.426029405e+01 1.220263594e+02 1.897034373e+02 1.084726028e+02 1.02 4.086770074e+00 1.290123884e+02 4.586125626e+01 1.067460864e+02 1.709901033e+02 9.811944214e+01 1.04 3.722292535e+00 1.190620447e+02 4.693187814e+01 9.226852215e+01 1.533896786e+02 8.866204973e+01 1.06 3.375393588e+00 1.098778159e+02 4.748030102e+01 7.891100364e+01 1.369357379e+02 8.002739960e+01 1.08 3.125213582e+00 1.006654129e+02 4.753594063e+01 6.682267817e+01 1.216454915e+02 7.214822793e+01 1.10 2.975852798e+00 9.146379971e+01 4.714181728e+01 5.604222740e+01 1.075193559e+02 6.496258818e+01 1.12 2.895310629e+00 8.251005063e+01 4.634880373e+01 4.653833700e+01 9.454200998e+01 5.841343990e+01 1.14 2.858122200e+00 7.396440465e+01 4.521137608e+01 3.823773996e+01 8.268429624e+01 5.244826893e+01 1.16 2.844248542e+00 6.592898332e+01 4.378453971e+01 3.104435567e+01 7.190554179e+01 4.701873642e+01 1.18 2.838204793e+00 5.846237608e+01 4.212166917e+01 2.485207544e+01 6.215599062e+01 4.208035456e+01 1.20 2.828304691e+00 5.159102094e+01 4.027304980e+01 1.955308057e+01 5.337916309e+01 3.759218703e+01 1.22 2.806007567e+00 4.531804184e+01 3.828495678e+01 1.504303837e+01 4.551402745e+01 3.351657230e+01 1.24 2.765357191e+00 3.963006341e+01 3.619913661e+01 1.122415085e+01 3.849691520e+01 2.981886797e+01 1.26 2.702500241e+00 3.450243739e+01 3.405258836e+01 8.006751163e+00 3.226315857e+01 2.646721466e+01 1.28 2.615275187e+00 2.990321313e+01 3.187756257e+01 5.309937158e+00 2.674844539e+01 2.343231791e+01 1.30 2.502863215e+00 2.579612199e+01 2.970171121e+01 3.061589156e+00 2.188990454e+01 2.068724674e+01 1.32 2.365492715e+00 2.214279285e+01 2.754834122e+01 1.198006360e+00 1.762694628e+01 1.820724761e+01 1.34 2.204190950e+00 1.890436756e+01 2.543673978e+01 -3.366663183e-01 1.390188355e+01 1.596957251e+01 1.36 2.020576632e+00 1.604265299e+01 2.338253359e+01 -1.591119435e+00 1.066036476e+01 1.395332034e+01 1.38 1.816687721e+00 1.352091593e+01 2.139806357e+01 -2.607598273e+00 7.851646859e+00 1.213929027e+01 1.40 1.594839920e+00 1.130440623e+01 1.949275911e+01 -3.422611892e+00 5.428736469e+00 1.050984639e+01 1.42 1.357511381e+00 9.360675047e+00 1.767350130e+01 -4.067606433e+00 3.348424798e+00 9.048792643e+00 1.44 1.107249919e+00 7.659739491e+00 1.594496799e+01 -4.569588581e+00 1.571238294e+00 7.741257399e+00 1.46 8.465994421e-01 6.174135775e+00 1.430995469e+01 -4.951691125e+00 6.132563084e-02 6.573586751e+00 1.48 5.780426412e-01 4.878891588e+00 1.276966948e+01 -5.233680509e+00 -1.213702628e+00 5.533246029e+00 1.50 3.039574459e-01 3.751442094e+00 1.132400012e+01 -5.432407611e+00 -2.282967471e+00 4.608728822e+00 1.52 2.658497404e-02 2.771509060e+00 9.971753032e+00 -5.562204840e+00 -3.172535532e+00 3.789727663e+00 1.54 -2.519929042e-01 1.920956091e+00 8.710865388e+00 -5.635234783e+00 -3.905645210e+00 3.200120604e+00 1.56 -5.298680809e-01 1.183631264e+00 7.538590984e+00 -5.661794555e+00 -4.502936723e+00 3.254509853e+00 1.58 -8.053142882e-01 5.452050601e-01 6.451661730e+00 -5.650580702e+00 -4.982680119e+00 3.605086230e+00 1.60 -1.076789893e+00 -6.991532406e-03 5.446426729e+00 -5.608919463e+00 -5.360997282e+00 3.986127266e+00 1.62 -1.342936558e+00 -4.841239578e-01 4.518970638e+00 -5.542966178e+00 -5.652074134e+00 4.259269447e+00 1.64 -1.602574650e+00 -8.960037601e-01 3.665213499e+00 -5.457877835e+00 -5.868361037e+00 4.366967852e+00 1.66 -1.854696122e+00 -1.251229513e+00 2.880993950e+00 -5.357962167e+00 -6.020760082e+00 4.300422466e+00 1.68 -2.098455587e+00 -1.557317467e+00 2.162137662e+00 -5.246806124e+00 -6.118798122e+00 4.077966843e+00 1.70 -2.333160086e+00 -1.820821962e+00 1.504512864e+00 -5.127386545e+00 -6.170785593e+00 3.730900690e+00 1.72 -2.558257986e+00 -2.047445458e+00 9.040745484e-01 -5.002165246e+00 -6.183961093e+00 3.294567286e+00 1.74 -2.773327430e+00 -2.242138160e+00 3.568989459e-01 -4.873170570e+00 -6.164622062e+00 2.803046492e+00 1.76 -2.978064589e+00 -2.409188076e+00 -1.407903759e-01 -4.742065658e+00 -6.118242313e+00 2.286288481e+00 1.78 -3.172271981e+00 -2.552301787e+00 -5.926035295e-01 -4.610192459e+00 -6.049577065e+00 1.768846908e+00 1.80 -3.355847063e+00 -2.674676553e+00 -1.001971272e+00 -4.478635897e+00 -5.962756310e+00 1.269615027e+00 1.82 -3.528771197e+00 -2.779064578e+00 -1.372136602e+00 -4.348279783e+00 -5.861367467e+00 8.021566569e-01 1.84 -3.691099157e+00 -2.867828641e+00 -1.706142561e+00 -4.219832987e+00 -5.748528127e+00 3.753503142e-01 1.86 -3.842949221e+00 -2.942992938e+00 -2.006834498e+00 -4.093860878e+00 -5.626949806e+00 -5.834908056e-03 1.88 -3.984493896e+00 -3.006289148e+00 -2.276871848e+00 -3.970818786e+00 -5.498993511e+00 -3.395463756e-01 1.90 -4.115951344e+00 -3.059195460e+00 -2.518732084e+00 -3.851071816e+00 -5.366717904e+00 -6.263074901e-01 1.92 -4.237577491e+00 -3.102970808e+00 -2.734715983e+00 -3.734910827e+00 -5.231920740e+00 -8.683641630e-01 1.94 -4.349658822e+00 -3.138684849e+00 -2.926954194e+00 -3.622566311e+00 -5.096174220e+00 -1.069133663e+00 1.96 -4.452505875e+00 -3.167244128e+00 -3.097414725e+00 -3.514228652e+00 -4.960854785e+00 -1.232757218e+00 1.98 -4.546447386e+00 -3.189414935e+00 -3.247911183e+00 -3.410062695e+00 -4.827170922e+00 -1.363749070e+00 2.00 -4.631825067e+00 -3.205843216e+00 -3.380112940e+00 -3.310208285e+00 -4.696193485e+00 -1.466731228e+00 2.02 -4.708988997e+00 -3.217071860e+00 -3.495557194e+00 -3.214779080e+00 -4.568870754e+00 -1.546240177e+00 2.04 -4.778293569e+00 -3.223555765e+00 -3.595659520e+00 -3.123860753e+00 -4.446033944e+00 -1.606591239e+00 2.06 -4.840093977e+00 -3.225674884e+00 -3.681723349e+00 -3.037508422e+00 -4.328399015e+00 -1.651785725e+00 2.08 -4.894743163e+00 -3.223747986e+00 -3.754948713e+00 -2.955743090e+00 -4.216563785e+00 -1.685445256e+00 2.10 -4.942589068e+00 -3.218060140e+00 -3.816440319e+00 -2.878546897e+00 -4.110996710e+00 -1.710756686e+00 2.12 -4.983972621e+00 -3.208880312e+00 -3.867214970e+00 -2.805857091e+00 -4.012029232e+00 -1.730409260e+00 2.14 -5.019226057e+00 -3.196463067e+00 -3.908208426e+00 -2.737558643e+00 -3.919842323e+00 -1.746505979e+00 2.16 -5.048671458e+00 -3.181049242e+00 -3.940281727e+00 -2.673475611e+00 -3.834446151e+00 -1.760437691e+00 2.18 -5.072619601e+00 -3.162866597e+00 -3.964227017e+00 -2.613361634e+00 -3.755657983e+00 -1.772735272e+00 2.20 -5.091369074e+00 -3.142130428e+00 -3.980772924e+00 -2.556890395e+00 -3.683081680e+00 -1.782981280e+00 2.22 -5.105205634e+00 -3.119044162e+00 -3.990589522e+00 -2.503647771e+00 -3.616093188e+00 -1.789898319e+00 2.24 -5.114401778e+00 -3.093799923e+00 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