# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Mn-Al # implementation = 2025--Sharifi-H--Mn-Al--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 Al Mn Al Al Mn Mn 0.02 1.546737026e+04 1.028140289e+05 8.535592855e+03 0.04 1.031710795e+04 4.400192354e+04 7.564245246e+03 0.06 8.330846678e+03 2.553665024e+04 6.880819933e+03 0.08 7.148826714e+03 1.685684394e+04 6.300277493e+03 0.10 6.303335990e+03 1.196920789e+04 5.783430366e+03 0.12 5.638158367e+03 8.910587048e+03 5.315325343e+03 0.14 5.085819453e+03 6.858160167e+03 4.888078684e+03 0.16 4.612005392e+03 5.410802380e+03 4.496575714e+03 0.18 4.197096762e+03 4.351605415e+03 4.137029258e+03 0.20 3.828812156e+03 3.553960781e+03 3.806395640e+03 0.22 3.498881002e+03 2.939466088e+03 3.502102980e+03 0.24 3.201390715e+03 2.457234689e+03 3.221910149e+03 0.26 2.931901709e+03 2.072950668e+03 2.963826348e+03 0.28 2.686943877e+03 1.762727048e+03 2.726061288e+03 0.30 2.463715433e+03 1.509490653e+03 2.506992025e+03 0.32 2.259894445e+03 1.300762017e+03 2.305139388e+03 0.34 2.073516189e+03 1.127243071e+03 2.119150261e+03 0.36 1.902890540e+03 9.818915000e+02 1.947783666e+03 0.38 1.746544398e+03 8.592966724e+02 1.789899388e+03 0.40 1.603180386e+03 7.552492328e+02 1.644448416e+03 0.42 1.471646398e+03 6.664381665e+02 1.510464725e+03 0.44 1.350912531e+03 5.902332895e+02 1.387058087e+03 0.46 1.240053216e+03 5.245267649e+02 1.273407693e+03 0.48 1.138233077e+03 4.676158915e+02 1.168756455e+03 0.50 1.044695510e+03 4.181151742e+02 1.072405857e+03 0.52 9.587533077e+02 3.748897255e+02 9.837112971e+02 0.54 8.797808369e+02 3.370042203e+02 9.020778322e+02 0.56 8.072074257e+02 3.036833835e+02 8.269563022e+02 0.58 7.405117065e+02 2.742811966e+02 7.578397724e+02 0.60 6.792167246e+02 2.482566582e+02 6.942602704e+02 0.62 6.228856714e+02 2.251545792e+02 6.357857862e+02 0.64 5.711181359e+02 2.045902836e+02 5.820175124e+02 0.66 5.235467851e+02 1.862373133e+02 5.325873003e+02 0.68 4.798344116e+02 1.698175110e+02 4.871553158e+02 0.70 4.396712930e+02 1.550929773e+02 4.454078771e+02 0.72 4.027728195e+02 1.418595005e+02 4.070554587e+02 0.74 3.688773566e+02 1.299411797e+02 3.718308494e+02 0.76 3.377443121e+02 1.191859969e+02 3.394874508e+02 0.78 3.091523838e+02 1.094621533e+02 3.097977056e+02 0.80 2.828979675e+02 1.006550318e+02 2.825516464e+02 0.82 2.587937069e+02 9.266466413e+01 2.575555534e+02 0.84 2.366671719e+02 8.540361118e+01 2.346307156e+02 0.86 2.163596507e+02 7.879518652e+01 2.136122848e+02 0.88 1.977250455e+02 7.277195764e+01 1.943482170e+02 0.90 1.806287788e+02 6.727448037e+01 1.766982938e+02 0.92 1.648635155e+02 6.225022684e+01 1.605332177e+02 0.94 1.498956696e+02 5.765267227e+01 1.457337769e+02 0.96 1.357782525e+02 5.344048899e+01 1.321900717e+02 0.98 1.225884986e+02 4.956436999e+01 1.198008012e+02 1.00 1.103472862e+02 4.596041709e+01 1.084726028e+02 1.02 9.904146665e+01 4.261633517e+01 9.811944214e+01 1.04 8.863831681e+01 3.952021508e+01 8.866204973e+01 1.06 7.909463846e+01 3.665791631e+01 8.002739960e+01 1.08 7.036233196e+01 3.401414415e+01 7.214822793e+01 1.10 6.239169712e+01 3.157322160e+01 6.496258818e+01 1.12 5.513329882e+01 2.931962957e+01 5.841343990e+01 1.14 4.853895759e+01 2.723837337e+01 5.244826893e+01 1.16 4.256222842e+01 2.531521915e+01 4.701873642e+01 1.18 3.715859572e+01 2.353683447e+01 4.208035456e+01 1.20 3.228552526e+01 2.189085907e+01 3.759218703e+01 1.22 2.790245408e+01 2.036592532e+01 3.351657230e+01 1.24 2.397076178e+01 1.895164386e+01 2.981886797e+01 1.26 2.045374399e+01 1.763856548e+01 2.646721466e+01 1.28 1.731659491e+01 1.641812772e+01 2.343231791e+01 1.30 1.452639834e+01 1.528259287e+01 2.068724674e+01 1.32 1.205212371e+01 1.422498140e+01 1.820724761e+01 1.34 9.864622060e+00 1.323900452e+01 1.596957251e+01 1.36 7.936617665e+00 1.231899820e+01 1.395332034e+01 1.38 6.242691634e+00 1.145985982e+01 1.213929027e+01 1.40 4.759255172e+00 1.065698888e+01 1.050984639e+01 1.42 3.464511391e+00 9.906232158e+00 9.048792643e+00 1.44 2.338405292e+00 9.203833482e+00 7.741257399e+00 1.46 1.362562239e+00 8.546388034e+00 6.573586751e+00 1.48 5.202172466e-01 7.930801617e+00 5.533246029e+00 1.50 -2.038631231e-01 7.354254837e+00 4.608728822e+00 1.52 -8.234659373e-01 6.814171068e+00 3.789727663e+00 1.54 -1.351021722e+00 6.308188170e+00 3.200120604e+00 1.56 -1.797696873e+00 5.834133729e+00 3.254509853e+00 1.58 -2.173486885e+00 5.390003498e+00 3.605086230e+00 1.60 -2.487309115e+00 4.973942613e+00 3.986127266e+00 1.62 -2.747093508e+00 4.584229366e+00 4.259269447e+00 1.64 -2.959870340e+00 4.219261192e+00 4.366967852e+00 1.66 -3.131854161e+00 3.877542563e+00 4.300422466e+00 1.68 -3.268523150e+00 3.557674605e+00 4.077966843e+00 1.70 -3.374693580e+00 3.258346158e+00 3.730900690e+00 1.72 -3.454589051e+00 2.978326078e+00 3.294567286e+00 1.74 -3.511904349e+00 2.716456633e+00 2.803046492e+00 1.76 -3.549863354e+00 2.471647785e+00 2.286288481e+00 1.78 -3.571265907e+00 2.242872253e+00 1.768846908e+00 1.80 -3.578541563e+00 2.029161228e+00 1.269615027e+00 1.82 -3.573798463e+00 1.829600616e+00 8.021566569e-01 1.84 -3.558862665e+00 1.643327737e+00 3.753503142e-01 1.86 -3.535327456e+00 1.469528406e+00 -5.834908056e-03 1.88 -3.504594886e+00 1.307434306e+00 -3.395463756e-01 1.90 -3.467895618e+00 1.156320630e+00 -6.263074901e-01 1.92 -3.426305317e+00 1.015503926e+00 -8.683641630e-01 1.94 -3.380759726e+00 8.843401035e-01 -1.069133663e+00 1.96 -3.332068524e+00 7.622226007e-01 -1.232757218e+00 1.98 -3.280928063e+00 6.485806461e-01 -1.363749070e+00 2.00 -3.227933073e+00 5.428776241e-01 -1.466731228e+00 2.02 -3.173587428e+00 4.446095233e-01 -1.546240177e+00 2.04 -3.118313378e+00 3.533039128e-01 -1.606591239e+00 2.06 -3.062455957e+00 2.685218271e-01 -1.651785725e+00 2.08 -3.006295394e+00 1.898535494e-01 -1.685445256e+00 2.10 -2.950057965e+00 1.169150015e-01 -1.710756686e+00 2.12 -2.893922980e+00 4.934630950e-02 -1.730409260e+00 2.14 -2.838029207e+00 -1.319002562e-02 -1.746505979e+00 2.16 -2.782480803e+00 -7.101185140e-02 -1.760437691e+00 2.18 -2.727352759e+00 -1.244218035e-01 -1.772735272e+00 2.20 -2.672695843e+00 -1.737147306e-01 -1.782981280e+00 2.22 -2.618541027e+00 -2.191897577e-01 -1.789898319e+00 2.24 -2.564903357e+00 -2.611688387e-01 -1.791767090e+00 2.26 -2.511785201e+00 -3.000240883e-01 -1.787144901e+00 2.28 -2.459178664e+00 -3.362155781e-01 -1.775427201e+00 2.30 -2.407042904e+00 -3.703348244e-01 -1.756747336e+00 2.32 -2.355283174e+00 -4.031510392e-01 -1.731483812e+00 2.34 -2.303805338e+00 -4.356546636e-01 -1.700140994e+00 2.36 -2.252520042e+00 -4.690888690e-01 -1.663595450e+00 2.38 -2.201337377e+00 -5.049574059e-01 -1.623094242e+00 2.40 -2.150159423e+00 -5.449960100e-01 -1.579916570e+00 2.42 -2.098869743e+00 -5.910951556e-01 -1.535079336e+00 2.44 -2.047318333e+00 -6.451651469e-01 -1.489280858e+00 2.46 -1.995299679e+00 -7.089415580e-01 -1.442991002e+00 2.48 -1.942520155e+00 -7.837410685e-01 -1.396551512e+00 2.50 -1.888548915e+00 -8.701949729e-01 -1.350239070e+00 2.52 -1.832743797e+00 -9.680076265e-01 -1.304287846e+00 2.54 -1.774141750e+00 -1.075802970e+00 -1.258892044e+00 2.56 -1.711307745e+00 -1.191123260e+00 -1.214211382e+00 2.58 -1.642165556e+00 -1.310619978e+00 -1.170375722e+00 2.60 -1.563937997e+00 -1.430426631e+00 -1.127489089e+00 2.62 -1.473592196e+00 -1.546642136e+00 -1.085633198e+00 2.64 -1.369593300e+00 -1.655810356e+00 -1.044870560e+00 2.66 -1.255501630e+00 -1.755281107e+00 -1.005247208e+00 2.68 -1.143010619e+00 -1.843382926e+00 -9.667950822e-01 2.70 -1.048206504e+00 -1.919404313e+00 -9.295341292e-01 2.72 -9.808656338e-01 -1.983434617e+00 -8.934741289e-01 2.74 -9.387897419e-01 -2.036138115e+00 -8.586162945e-01 2.76 -9.129500355e-01 -2.078526167e+00 -8.249546659e-01 2.78 -8.949220098e-01 -2.111767710e+00 -7.924773222e-01 2.80 -8.798263166e-01 -2.137053077e+00 -7.611674346e-01 2.82 -8.656555778e-01 -2.155508765e+00 -7.310041787e-01 2.84 -8.518049581e-01 -2.168152433e+00 -7.019635227e-01 2.86 -8.381390157e-01 -2.175875743e+00 -6.740189075e-01 2.88 -8.246321036e-01 -2.179447740e+00 -6.471418301e-01 2.90 -8.112769051e-01 -2.179543453e+00 -6.213023441e-01 2.92 -7.980689835e-01 -2.176740408e+00 -5.964694860e-01 2.94 -7.850049969e-01 -2.171522390e+00 -5.726116380e-01 2.96 -7.720824400e-01 -2.164293733e+00 -5.496968337e-01 2.98 -7.592994680e-01 -2.155392202e+00 -5.276930161e-01 3.00 -7.466547127e-01 -2.145100131e+00 -5.065682512e-01 3.02 -7.341470965e-01 -2.133653856e+00 -4.862909070e-01 3.04 -7.217756667e-01 -2.121251587e+00 -4.668297977e-01 3.06 -7.095394654e-01 -2.108059915e+00 -4.481543025e-01 3.08 -6.974374513e-01 -2.094219172e+00 -4.302344589e-01 3.10 -6.854684795e-01 -2.079847840e+00 -4.130410362e-01 3.12 -6.736313431e-01 -2.065046162e+00 -3.965455909e-01 3.14 -6.619248663e-01 -2.049899111e+00 -3.807205073e-01 3.16 -6.503480367e-01 -2.034478842e+00 -3.655390248e-01 3.18 -6.389001586e-01 -2.018846701e+00 -3.509752550e-01 3.20 -6.275810062e-01 -2.003054900e+00 -3.370041887e-01 3.22 -6.163909579e-01 -1.987147899e+00 -3.236016959e-01 3.24 -6.053310954e-01 -1.971163563e+00 -3.107445189e-01 3.26 -5.944032580e-01 -1.955134121e+00 -2.984102604e-01 3.28 -5.836100446e-01 -1.939086977e+00 -2.865773666e-01 3.30 -5.729547650e-01 -1.923045393e+00 -2.752251080e-01 3.32 -5.624413455e-01 -1.907029056e+00 -2.643335555e-01 3.34 -5.520741973e-01 -1.891054576e+00 -2.538835563e-01 3.36 -5.418580587e-01 -1.875135889e+00 -2.438567066e-01 3.38 -5.317978243e-01 -1.859284621e+00 -2.342353238e-01 3.40 -5.218983706e-01 -1.843510387e+00 -2.250024179e-01 3.42 -5.121643917e-01 -1.827821056e+00 -2.161416621e-01 3.44 -5.026002503e-01 -1.812222976e+00 -2.076373636e-01 3.46 -4.932098514e-01 -1.796721169e+00 -1.994744346e-01 3.48 -4.839965430e-01 -1.781319509e+00 -1.916383636e-01 3.50 -4.749630435e-01 -1.766020865e+00 -1.841151880e-01 3.52 -4.661113965e-01 -1.750827241e+00 -1.768914670e-01 3.54 -4.574429514e-01 -1.735739887e+00 -1.699542568e-01 3.56 -4.489583649e-01 -1.720759406e+00 -1.632910871e-01 3.58 -4.406576231e-01 -1.705885848e+00 -1.568899399e-01 3.60 -4.325400770e-01 -1.691118786e+00 -1.507392308e-01 3.62 -4.246044904e-01 -1.676457397e+00 -1.448277932e-01 3.64 -4.168490950e-01 -1.661900524e+00 -1.391448659e-01 3.66 -4.092716505e-01 -1.647446737e+00 -1.336800841e-01 3.68 -4.018695065e-01 -1.633094382e+00 -1.284234752e-01 3.70 -3.946396648e-01 -1.618841634e+00 -1.233654576e-01 3.72 -3.875788389e-01 -1.604686536e+00 -1.184968447e-01 3.74 -3.806835109e-01 -1.590627036e+00 -1.138088527e-01 3.76 -3.739499846e-01 -1.576661023e+00 -1.092931117e-01 3.78 -3.673744329e-01 -1.562786356e+00 -1.049416805e-01 3.80 -3.609529414e-01 -1.549000886e+00 -1.007470625e-01 3.82 -3.546815459e-01 -1.535302485e+00 -9.670222271e-02 3.84 -3.485562654e-01 -1.521689059e+00 -9.280060276e-02 3.86 -3.425731306e-01 -1.508158570e+00 -8.903613332e-02 3.88 -3.367282070e-01 -1.494709044e+00 -8.540324086e-02 3.90 -3.310176149e-01 -1.481338589e+00 -8.189684719e-02 3.92 -3.254375448e-01 -1.468045399e+00 -7.851236003e-02 3.94 -3.199842700e-01 -1.454827763e+00 -7.524565348e-02 3.96 -3.146541560e-01 -1.441684071e+00 -7.209303771e-02 3.98 -3.094436671e-01 -1.428612817e+00 -6.905121847e-02 4.00 -3.043493716e-01 -1.415612602e+00 -6.611724742e-02 4.02 -2.993679440e-01 -1.402682136e+00 -6.328846532e-02 4.04 -2.944961662e-01 -1.389820234e+00 -6.056244089e-02 4.06 -2.897309279e-01 -1.377025822e+00 -5.793690826e-02 4.08 -2.850692248e-01 -1.364297928e+00 -5.540970635e-02 4.10 -2.805081570e-01 -1.351635686e+00 -5.297872316e-02 4.12 -2.760449260e-01 -1.339038329e+00 -5.064184760e-02 4.14 -2.716768318e-01 -1.326505190e+00 -4.839693064e-02 4.16 -2.674012692e-01 -1.314035691e+00 -4.624175703e-02 4.18 -2.632157238e-01 -1.301629348e+00 -4.417402780e-02 4.20 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