# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Mn # implementation = 2025--Sharifi-H--Cr-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 Cr Cr Cr Mn Mn Mn 0.02 6.540873203e+02 4.566912541e+03 8.535592855e+03 0.04 2.974270961e+02 3.916142677e+03 7.564245246e+03 0.06 1.817366538e+02 3.528154127e+03 6.880819933e+03 0.08 1.255085055e+02 3.219836268e+03 6.300277493e+03 0.10 9.282445045e+01 2.953784840e+03 5.783430366e+03 0.12 7.175739755e+01 2.716695264e+03 5.315325343e+03 0.14 5.722441042e+01 2.502207793e+03 4.888078684e+03 0.16 4.670291143e+01 2.306616402e+03 4.496575714e+03 0.18 3.880451606e+01 2.127435829e+03 4.137029258e+03 0.20 3.270530857e+01 1.962825551e+03 3.806395640e+03 0.22 2.788735627e+01 1.811325458e+03 3.502102980e+03 0.24 2.400993348e+01 1.671721659e+03 3.221910149e+03 0.26 2.084044988e+01 1.542972378e+03 2.963826348e+03 0.28 1.821516468e+01 1.424164010e+03 2.726061288e+03 0.30 1.601577310e+01 1.314483382e+03 2.506992025e+03 0.32 1.415486872e+01 1.213199201e+03 2.305139388e+03 0.34 1.256660780e+01 1.119649006e+03 2.119150261e+03 0.36 1.120054293e+01 1.033229542e+03 1.947783666e+03 0.38 1.001743918e+01 9.533893865e+02 1.789899388e+03 0.40 8.986373767e+00 8.796230738e+02 1.644448416e+03 0.42 8.082685975e+00 8.114662992e+02 1.510464725e+03 0.44 7.286499636e+00 7.484918880e+02 1.387058087e+03 0.46 6.581642675e+00 6.903063495e+02 1.273407693e+03 0.48 5.954845050e+00 6.365468817e+02 1.168756455e+03 0.50 5.395134479e+00 5.868787331e+02 1.072405857e+03 0.52 4.893376521e+00 5.409928570e+02 9.837112971e+02 0.54 4.441920000e+00 4.986038084e+02 9.020778322e+02 0.56 4.034320609e+00 4.594478475e+02 8.269563022e+02 0.58 3.665123775e+00 4.232812192e+02 7.578397724e+02 0.60 3.329692099e+00 3.898785877e+02 6.942602704e+02 0.62 3.024067164e+00 3.590316074e+02 6.357857862e+02 0.64 2.744858108e+00 3.305476138e+02 5.820175124e+02 0.66 2.489150853e+00 3.042484237e+02 5.325873003e+02 0.68 2.254433789e+00 2.799692322e+02 4.871553158e+02 0.70 2.038536539e+00 2.575575983e+02 4.454078771e+02 0.72 1.839579037e+00 2.368725101e+02 4.070554587e+02 0.74 1.655929091e+00 2.177835240e+02 3.718308494e+02 0.76 1.486166743e+00 2.001699696e+02 3.394874508e+02 0.78 1.329054155e+00 1.839202165e+02 3.097977056e+02 0.80 1.183510127e+00 1.689309968e+02 2.825516464e+02 0.82 1.048588357e+00 1.551067794e+02 2.575555534e+02 0.84 9.234588482e-01 1.423591915e+02 2.346307156e+02 0.86 8.073919681e-01 1.306064840e+02 2.136122848e+02 0.88 6.997446877e-01 1.197730367e+02 1.943482170e+02 0.90 5.999487002e-01 1.097889015e+02 1.766982938e+02 0.92 5.075001336e-01 1.005893787e+02 1.605332177e+02 0.94 4.219505962e-01 9.211462610e+01 1.457337769e+02 0.96 3.428993955e-01 8.430929655e+01 1.321900717e+02 0.98 2.699867544e-01 7.712220284e+01 1.198008012e+02 1.00 2.028878801e-01 7.050600754e+01 1.084726028e+02 1.02 1.413077949e-01 6.444383373e+01 9.811944214e+01 1.04 8.497681174e-02 5.957116178e+01 8.866204973e+01 1.06 3.603504935e-02 5.585638591e+01 8.002739960e+01 1.08 8.954065071e-02 5.294309303e+01 7.214822793e+01 1.10 2.495766069e-01 5.055986476e+01 6.496258818e+01 1.12 4.637947808e-01 4.850479147e+01 5.841343990e+01 1.14 6.957144645e-01 4.663220958e+01 5.244826893e+01 1.16 9.206616895e-01 4.484112482e+01 4.701873642e+01 1.18 1.122801048e+00 4.306534258e+01 4.208035456e+01 1.20 1.292822975e+00 4.126520044e+01 3.759218703e+01 1.22 1.426151944e+00 3.942076059e+01 3.351657230e+01 1.24 1.521570680e+00 3.752630204e+01 2.981886797e+01 1.26 1.580170272e+00 3.558593245e+01 2.646721466e+01 1.28 1.604552585e+00 3.361015672e+01 2.343231791e+01 1.30 1.598235746e+00 3.161324606e+01 2.068724674e+01 1.32 1.565216795e+00 2.961126533e+01 1.820724761e+01 1.34 1.509656407e+00 2.762063730e+01 1.596957251e+01 1.36 1.435657341e+00 2.565713726e+01 1.395332034e+01 1.38 1.347114597e+00 2.373521849e+01 1.213929027e+01 1.40 1.247619742e+00 2.186759953e+01 1.050984639e+01 1.42 1.140404641e+00 2.006505083e+01 9.048792643e+00 1.44 1.028310808e+00 1.833632837e+01 7.741257399e+00 1.46 9.137902971e-01 1.668821165e+01 6.573586751e+00 1.48 7.989196848e-01 1.512561395e+01 5.533246029e+00 1.50 6.854210409e-01 1.365173939e+01 4.608728822e+00 1.52 5.746890450e-01 1.226826619e+01 3.789727663e+00 1.54 4.678216929e-01 1.097554210e+01 3.200120604e+00 1.56 3.656524822e-01 9.772777029e+00 3.254509853e+00 1.58 2.687826353e-01 8.658235602e+00 3.605086230e+00 1.60 1.776124476e-01 7.629419805e+00 3.986127266e+00 1.62 9.237096793e-02 6.683232406e+00 4.259269447e+00 1.64 1.314551209e-02 5.816123615e+00 4.366967852e+00 1.66 -6.008779955e-02 5.024220485e+00 4.300422466e+00 1.68 -1.274486061e-01 4.303438866e+00 4.077966843e+00 1.70 -1.891338778e-01 3.649578914e+00 3.730900690e+00 1.72 -2.453993303e-01 3.058405031e+00 3.294567286e+00 1.74 -2.965431204e-01 2.525711500e+00 2.803046492e+00 1.76 -3.428916752e-01 2.047375890e+00 2.286288481e+00 1.78 -3.847875424e-01 1.619407325e+00 1.768846908e+00 1.80 -4.225791055e-01 1.237976398e+00 1.269615027e+00 1.82 -4.566120088e-01 8.994276754e-01 8.021566569e-01 1.84 -4.872221490e-01 6.002923290e-01 3.753503142e-01 1.86 -5.147300807e-01 3.372968174e-01 -5.834908056e-03 1.88 -5.394368620e-01 1.073654689e-01 -3.395463756e-01 1.90 -5.616255060e-01 -9.238227004e-02 -6.263074901e-01 1.92 -5.815580806e-01 -2.646393212e-01 -8.683641630e-01 1.94 -5.994682287e-01 -4.119226596e-01 -1.069133663e+00 1.96 -6.155606982e-01 -5.365886252e-01 -1.232757218e+00 1.98 -6.300118584e-01 -6.408513038e-01 -1.363749070e+00 2.00 -6.429707218e-01 -7.268031335e-01 -1.466731228e+00 2.02 -6.545603692e-01 -7.964365436e-01 -1.546240177e+00 2.04 -6.648803042e-01 -8.516649623e-01 -1.606591239e+00 2.06 -6.740121939e-01 -8.943409461e-01 -1.651785725e+00 2.08 -6.820245590e-01 -9.262692819e-01 -1.685445256e+00 2.10 -6.889752681e-01 -9.492111159e-01 -1.710756686e+00 2.12 -6.949137513e-01 -9.648748792e-01 -1.730409260e+00 2.14 -6.998830095e-01 -9.748920406e-01 -1.746505979e+00 2.16 -7.039213940e-01 -9.807780919e-01 -1.760437691e+00 2.18 -7.070626140e-01 -9.838826094e-01 -1.772735272e+00 2.20 -7.093324765e-01 -9.853361849e-01 -1.782981280e+00 2.22 -7.107559744e-01 -9.860050764e-01 -1.789898319e+00 2.24 -7.113598625e-01 -9.864652887e-01 -1.791767090e+00 2.26 -7.111729050e-01 -9.870053340e-01 -1.787144901e+00 2.28 -7.102259366e-01 -9.876611377e-01 -1.775427201e+00 2.30 -7.085517642e-01 -9.882789598e-01 -1.756747336e+00 2.32 -7.061849388e-01 -9.885950613e-01 -1.731483812e+00 2.34 -7.031614307e-01 -9.883165953e-01 -1.700140994e+00 2.36 -6.995182407e-01 -9.871884206e-01 -1.663595450e+00 2.38 -6.952929821e-01 -9.850351410e-01 -1.623094242e+00 2.40 -6.905234599e-01 -9.817751634e-01 -1.579916570e+00 2.42 -6.852472729e-01 -9.774113020e-01 -1.535079336e+00 2.44 -6.795014575e-01 -9.720076092e-01 -1.489280858e+00 2.46 -6.733221834e-01 -9.656630872e-01 -1.442991002e+00 2.48 -6.667445099e-01 -9.584900363e-01 -1.396551512e+00 2.50 -6.598022274e-01 -9.506001489e-01 -1.350239070e+00 2.52 -6.525305275e-01 -9.420976144e-01 -1.304287846e+00 2.54 -6.449677869e-01 -9.330767712e-01 -1.258892044e+00 2.56 -6.371499223e-01 -9.236182108e-01 -1.214211382e+00 2.58 -6.291098966e-01 -9.137734908e-01 -1.170375722e+00 2.60 -6.208779224e-01 -9.035832164e-01 -1.127489089e+00 2.62 -6.124816643e-01 -8.930854042e-01 -1.085633198e+00 2.64 -6.039464355e-01 -8.823155933e-01 -1.044870560e+00 2.66 -5.952953852e-01 -8.713069112e-01 -1.005247208e+00 2.68 -5.865496741e-01 -8.600900934e-01 -9.667950822e-01 2.70 -5.777286385e-01 -8.486934183e-01 -9.295341292e-01 2.72 -5.688499423e-01 -8.371424617e-01 -8.934741289e-01 2.74 -5.599297156e-01 -8.254594025e-01 -8.586162945e-01 2.76 -5.509826833e-01 -8.136610997e-01 -8.249546659e-01 2.78 -5.420222821e-01 -8.017535469e-01 -7.924773222e-01 2.80 -5.330607676e-01 -7.897148608e-01 -7.611674346e-01 2.82 -5.241093128e-01 -7.774391897e-01 -7.310041787e-01 2.84 -5.151780975e-01 -7.645369417e-01 -7.019635227e-01 2.86 -5.062763906e-01 -7.495729046e-01 -6.740189075e-01 2.88 -4.974126251e-01 -7.271393475e-01 -6.471418301e-01 2.90 -4.885944668e-01 -6.796038857e-01 -6.213023441e-01 2.92 -4.798288771e-01 -5.858132458e-01 -5.964694860e-01 2.94 -4.711221704e-01 -4.968613706e-01 -5.726116380e-01 2.96 -4.624800668e-01 -4.595191540e-01 -5.496968337e-01 2.98 -4.539077402e-01 -4.478746717e-01 -5.276930161e-01 3.00 -4.454098621e-01 -4.424228692e-01 -5.065682512e-01 3.02 -4.369906423e-01 -4.379347129e-01 -4.862909070e-01 3.04 -4.286538655e-01 -4.334734727e-01 -4.668297977e-01 3.06 -4.204029250e-01 -4.289186319e-01 -4.481543025e-01 3.08 -4.122408540e-01 -4.242649241e-01 -4.302344589e-01 3.10 -4.041703538e-01 -4.195193332e-01 -4.130410362e-01 3.12 -3.961938197e-01 -4.146896473e-01 -3.965455909e-01 3.14 -3.883133648e-01 -4.097834788e-01 -3.807205073e-01 3.16 -3.805308422e-01 -4.048081883e-01 -3.655390248e-01 3.18 -3.728478646e-01 -3.997708741e-01 -3.509752550e-01 3.20 -3.652658231e-01 -3.946783696e-01 -3.370041887e-01 3.22 -3.577859038e-01 -3.895372440e-01 -3.236016959e-01 3.24 -3.504091037e-01 -3.843538054e-01 -3.107445189e-01 3.26 -3.431362447e-01 -3.791341059e-01 -2.984102604e-01 3.28 -3.359679868e-01 -3.738839463e-01 -2.865773666e-01 3.30 -3.289048402e-01 -3.686088814e-01 -2.752251080e-01 3.32 -3.219471767e-01 -3.633142265e-01 -2.643335555e-01 3.34 -3.150952396e-01 -3.580050623e-01 -2.538835563e-01 3.36 -3.083491535e-01 -3.526862414e-01 -2.438567066e-01 3.38 -3.017089329e-01 -3.473623937e-01 -2.342353238e-01 3.40 -2.951744903e-01 -3.420379330e-01 -2.250024179e-01 3.42 -2.887456438e-01 -3.367170623e-01 -2.161416621e-01 3.44 -2.824221239e-01 -3.314037801e-01 -2.076373636e-01 3.46 -2.762035800e-01 -3.261018864e-01 -1.994744346e-01 3.48 -2.700895865e-01 -3.208149882e-01 -1.916383636e-01 3.50 -2.640796482e-01 -3.155465057e-01 -1.841151880e-01 3.52 -2.581732051e-01 -3.102996778e-01 -1.768914670e-01 3.54 -2.523696381e-01 -3.050775681e-01 -1.699542568e-01 3.56 -2.466682725e-01 -2.998830704e-01 -1.632910871e-01 3.58 -2.410683828e-01 -2.947189141e-01 -1.568899399e-01 3.60 -2.355691962e-01 -2.895876701e-01 -1.507392308e-01 3.62 -2.301698966e-01 -2.844917556e-01 -1.448277932e-01 3.64 -2.248696276e-01 -2.794334400e-01 -1.391448659e-01 3.66 -2.196674961e-01 -2.744148496e-01 -1.336800841e-01 3.68 -2.145625748e-01 -2.694379732e-01 -1.284234752e-01 3.70 -2.095539057e-01 -2.645046665e-01 -1.233654576e-01 3.72 -2.046405019e-01 -2.596166573e-01 -1.184968447e-01 3.74 -1.998213507e-01 -2.547755504e-01 -1.138088527e-01 3.76 -1.950954157e-01 -2.499828319e-01 -1.092931117e-01 3.78 -1.904616390e-01 -2.452398742e-01 -1.049416805e-01 3.80 -1.859189432e-01 -2.405479399e-01 -1.007470625e-01 3.82 -1.814662337e-01 -2.359081866e-01 -9.670222271e-02 3.84 -1.771024001e-01 -2.313216708e-01 -9.280060276e-02 3.86 -1.728263181e-01 -2.267893523e-01 -8.903613332e-02 3.88 -1.686368514e-01 -2.223120978e-01 -8.540324086e-02 3.90 -1.645328529e-01 -2.178906853e-01 -8.189684719e-02 3.92 -1.605131664e-01 -2.135258072e-01 -7.851236003e-02 3.94 -1.565766279e-01 -2.092180748e-01 -7.524565348e-02 3.96 -1.527220669e-01 -2.049680210e-01 -7.209303771e-02 3.98 -1.489483078e-01 -2.007761045e-01 -6.905121847e-02 4.00 -1.452541712e-01 -1.966427125e-01 -6.611724742e-02 4.02 -1.416384744e-01 -1.925681645e-01 -6.328846532e-02 4.04 -1.381000333e-01 -1.885527153e-01 -6.056244089e-02 4.06 -1.346376629e-01 -1.845965577e-01 -5.793690826e-02 4.08 -1.312501784e-01 -1.806998258e-01 -5.540970635e-02 4.10 -1.279363961e-01 -1.768625980e-01 -5.297872316e-02 4.12 -1.246951342e-01 -1.730848993e-01 -5.064184760e-02 4.14 -1.215252138e-01 -1.693667044e-01 -4.839693064e-02 4.16 -1.184254596e-01 -1.657079399e-01 -4.624175703e-02 4.18 -1.153947005e-01 -1.621084874e-01 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