# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Ni-Mn # implementation = 2025--Sharifi-H--Cr-Ni-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 Mn Cr Cr Ni Ni Mn Ni Cr Mn Cr Ni 0.02 8.535592855e+03 6.540873203e+02 4.627988409e+05 2.828011390e+04 4.566912541e+03 1.883190819e+04 0.04 7.564245246e+03 2.974270961e+02 1.934542832e+05 1.761357025e+04 3.916142677e+03 8.925868524e+03 0.06 6.880819933e+03 1.817366538e+02 1.101353242e+05 1.371867175e+04 3.528154127e+03 5.731846993e+03 0.08 6.300277493e+03 1.255085055e+02 7.150221648e+04 1.151952757e+04 3.219836268e+03 4.178530392e+03 0.10 5.783430366e+03 9.282445045e+01 5.001136161e+04 1.001379470e+04 2.953784840e+03 3.267807762e+03 0.12 5.315325343e+03 7.175739755e+01 3.671185755e+04 8.868913032e+03 2.716695264e+03 2.671031210e+03 0.14 4.888078684e+03 5.722441042e+01 2.788203775e+04 7.942663070e+03 2.502207793e+03 2.249597478e+03 0.16 4.496575714e+03 4.670291143e+01 2.172048195e+04 7.163679419e+03 2.306616402e+03 1.935483502e+03 0.18 4.137029258e+03 3.880451606e+01 1.725883939e+04 6.491831518e+03 2.127435829e+03 1.691647604e+03 0.20 3.806395640e+03 3.270530857e+01 1.393465691e+04 5.902484192e+03 1.962825551e+03 1.496308988e+03 0.22 3.502102980e+03 2.788735627e+01 1.140112974e+04 5.379404000e+03 1.811325458e+03 1.335871633e+03 0.24 3.221910149e+03 2.400993348e+01 9.434101450e+03 4.911249927e+03 1.671721659e+03 1.201431232e+03 0.26 2.963826348e+03 2.084044988e+01 7.883078369e+03 4.489703181e+03 1.542972378e+03 1.086920031e+03 0.28 2.726061288e+03 1.821516468e+01 6.643823836e+03 4.108408648e+03 1.424164010e+03 9.880622196e+02 0.30 2.506992025e+03 1.601577310e+01 5.642257180e+03 3.762345385e+03 1.314483382e+03 9.017573199e+02 0.32 2.305139388e+03 1.415486872e+01 4.824576857e+03 3.447435173e+03 1.213199201e+03 8.257006806e+02 0.34 2.119150261e+03 1.256660780e+01 4.150981824e+03 3.160289600e+03 1.119649006e+03 7.581416171e+02 0.36 1.947783666e+03 1.120054293e+01 3.591559458e+03 2.898041068e+03 1.033229542e+03 6.977246527e+02 0.38 1.789899388e+03 1.001743918e+01 3.123516198e+03 2.658226124e+03 9.533893865e+02 6.433823187e+02 0.40 1.644448416e+03 8.986373767e+00 2.729270784e+03 2.438702620e+03 8.796230738e+02 5.942610891e+02 0.42 1.510464725e+03 8.082685975e+00 2.395115433e+03 2.237589357e+03 8.114662992e+02 5.496691341e+02 0.44 1.387058087e+03 7.286499636e+00 2.110257711e+03 2.053220949e+03 7.484918880e+02 5.090386968e+02 0.46 1.273407693e+03 6.581642675e+00 1.866125251e+03 1.884113356e+03 6.903063495e+02 4.718985763e+02 0.48 1.168756455e+03 5.954845050e+00 1.655854062e+03 1.728937007e+03 6.365468817e+02 4.378536798e+02 0.50 1.072405857e+03 5.395134479e+00 1.473906825e+03 1.586495419e+03 5.868787331e+02 4.065695933e+02 0.52 9.837112971e+02 4.893376521e+00 1.315785606e+03 1.455707924e+03 5.409928570e+02 3.777608132e+02 0.54 9.020778322e+02 4.441920000e+00 1.177813160e+03 1.335595484e+03 4.986038084e+02 3.511816515e+02 0.56 8.269563022e+02 4.034320609e+00 1.056964878e+03 1.225268867e+03 4.594478475e+02 3.266191289e+02 0.58 7.578397724e+02 3.665123775e+00 9.507388162e+02 1.123918698e+03 4.232812192e+02 3.038873755e+02 0.60 6.942602704e+02 3.329692099e+00 8.570541847e+02 1.030806962e+03 3.898785877e+02 2.828231693e+02 0.62 6.357857862e+02 3.024067164e+00 7.741715794e+02 9.452596950e+02 3.590316074e+02 2.632823540e+02 0.64 5.820175124e+02 2.744858108e+00 7.006299394e+02 8.666606430e+02 3.305476138e+02 2.451369410e+02 0.66 5.325873003e+02 2.489150853e+00 6.351963020e+02 7.944457049e+02 3.042484237e+02 2.282727432e+02 0.68 4.871553158e+02 2.254433789e+00 5.768256025e+02 7.280980447e+02 2.799692322e+02 2.125874318e+02 0.70 4.454078771e+02 2.038536539e+00 5.246283262e+02 6.671437602e+02 2.575575983e+02 1.979889298e+02 0.72 4.070554587e+02 1.839579037e+00 4.778442944e+02 6.111480253e+02 2.368725101e+02 1.843940719e+02 0.74 3.718308494e+02 1.655929091e+00 4.358213702e+02 5.597116413e+02 2.177835240e+02 1.717274838e+02 0.76 3.394874508e+02 1.486166743e+00 3.979980540e+02 5.124679401e+02 2.001699696e+02 1.599206367e+02 0.78 3.097977056e+02 1.329054155e+00 3.638891798e+02 4.690799942e+02 1.839202165e+02 1.489110449e+02 0.80 2.825516464e+02 1.183510127e+00 3.330741409e+02 4.292380968e+02 1.689309968e+02 1.386415838e+02 0.82 2.575555534e+02 1.048588357e+00 3.051871291e+02 3.926574781e+02 1.551067794e+02 1.290599029e+02 0.84 2.346307156e+02 9.234588482e-01 2.799090185e+02 3.590762332e+02 1.423591915e+02 1.201179222e+02 0.86 2.136122848e+02 8.073919681e-01 2.569606004e+02 3.282534361e+02 1.306064840e+02 1.117713948e+02 0.88 1.943482170e+02 6.997446877e-01 2.360969052e+02 2.999674221e+02 1.197730367e+02 1.039795277e+02 0.90 1.766982938e+02 5.999487002e-01 2.171024320e+02 2.740142196e+02 1.097889015e+02 9.670464884e+01 0.92 1.605332177e+02 5.075001336e-01 1.997871246e+02 2.502061179e+02 1.005893787e+02 8.991191640e+01 0.94 1.457337769e+02 4.219505962e-01 1.839829582e+02 2.283703559e+02 9.211462610e+01 8.356906165e+01 0.96 1.321900717e+02 3.428993955e-01 1.695410437e+02 2.083479224e+02 8.430929655e+01 7.764616162e+01 0.98 1.198008012e+02 2.699867544e-01 1.563291582e+02 1.899812086e+02 7.712220284e+01 7.211543722e+01 1.00 1.084726028e+02 2.028878801e-01 1.442296309e+02 1.712914151e+02 7.050600754e+01 6.695107300e+01 1.02 9.811944214e+01 1.413077949e-01 1.331250128e+02 1.516319498e+02 6.444383373e+01 6.212905607e+01 1.04 8.866204973e+01 8.497681174e-02 1.227064231e+02 1.320564841e+02 5.957116178e+01 5.762703133e+01 1.06 8.002739960e+01 3.603504935e-02 1.128558849e+02 1.132668180e+02 5.585638591e+01 5.342417106e+01 1.08 7.214822793e+01 8.954065071e-02 1.035530988e+02 9.570847390e+01 5.294309303e+01 4.950105725e+01 1.10 6.496258818e+01 2.495766069e-01 9.478192872e+01 7.963901118e+01 5.055986476e+01 4.583957474e+01 1.12 5.841343990e+01 4.637947808e-01 8.652852875e+01 6.518023708e+01 4.850479147e+01 4.242281437e+01 1.14 5.244826893e+01 6.957144645e-01 7.878000427e+01 5.235792585e+01 4.663220958e+01 3.923498462e+01 1.16 4.701873642e+01 9.206616895e-01 7.152347279e+01 4.113186687e+01 4.484112482e+01 3.626121929e+01 1.18 4.208035456e+01 1.122801048e+00 6.474544683e+01 3.141837868e+01 4.306534258e+01 3.355976348e+01 1.20 3.759218703e+01 1.292822975e+00 5.843146989e+01 2.310702868e+01 4.126520044e+01 3.115966972e+01 1.22 3.351657230e+01 1.426151944e+00 5.256594699e+01 1.607288496e+01 3.942076059e+01 2.898517492e+01 1.24 2.981886797e+01 1.521570680e+00 4.713211923e+01 1.018533630e+01 3.752630204e+01 2.698062983e+01 1.26 2.646721466e+01 1.580170272e+00 4.211214161e+01 5.314303526e+00 3.558593245e+01 2.510635044e+01 1.28 2.343231791e+01 1.604552585e+00 3.748723073e+01 1.334468520e+00 3.361015672e+01 2.333481168e+01 1.30 2.068724674e+01 1.598235746e+00 3.323785540e+01 -1.871982133e+00 3.161324606e+01 2.164760155e+01 1.32 1.820724761e+01 1.565216795e+00 2.934394994e+01 -4.413719089e+00 2.961126533e+01 2.003300189e+01 1.34 1.596957251e+01 1.509656407e+00 2.578513409e+01 -6.389442483e+00 2.762063730e+01 1.848408929e+01 1.36 1.395332034e+01 1.435657341e+00 2.254092813e+01 -7.887635164e+00 2.565713726e+01 1.699726087e+01 1.38 1.213929027e+01 1.347114597e+00 1.959095496e+01 -8.986727168e+00 2.373521849e+01 1.557110507e+01 1.40 1.050984639e+01 1.247619742e+00 1.691512357e+01 -9.755535691e+00 2.186759953e+01 1.420555210e+01 1.42 9.048792643e+00 1.140404641e+00 1.449379077e+01 -1.025388245e+01 2.006505083e+01 1.290124733e+01 1.44 7.741257399e+00 1.028310808e+00 1.230789933e+01 -1.053331596e+01 1.833632837e+01 1.165910168e+01 1.46 6.573586751e+00 9.137902971e-01 1.033909233e+01 -1.063788100e+01 1.668821165e+01 1.047998081e+01 1.48 5.533246029e+00 7.989196848e-01 8.569804248e+00 -1.060489899e+01 1.512561395e+01 9.364501390e+00 1.50 4.608728822e+00 6.854210409e-01 6.983329915e+00 -1.046573064e+01 1.365173939e+01 8.312909208e+00 1.52 3.789727663e+00 5.746890450e-01 5.563873368e+00 -1.024650148e+01 1.226826619e+01 7.325018073e+00 1.54 3.200120604e+00 4.678216929e-01 4.296578166e+00 -9.968780001e+00 1.097554210e+01 6.400193250e+00 1.56 3.254509853e+00 3.656524822e-01 3.167541537e+00 -9.650200581e+00 9.772777029e+00 5.537366101e+00 1.58 3.605086230e+00 2.687826353e-01 2.163814621e+00 -9.305027859e+00 8.658235602e+00 4.735069594e+00 1.60 3.986127266e+00 1.776124476e-01 1.273390540e+00 -8.944663353e+00 7.629419805e+00 3.991486960e+00 1.62 4.259269447e+00 9.237096793e-02 4.851827098e-01 -8.578094561e+00 6.683232406e+00 3.304507205e+00 1.64 4.366967852e+00 1.314551209e-02 -2.110048446e-01 -8.212290004e+00 5.816123615e+00 2.671783098e+00 1.66 4.300422466e+00 -6.008779955e-02 -8.245136511e-01 -7.852543871e+00 5.024220485e+00 2.090788485e+00 1.68 4.077966843e+00 -1.274486061e-01 -1.363871482e+00 -7.502773895e+00 4.303438866e+00 1.558872488e+00 1.70 3.730900690e+00 -1.891338778e-01 -1.836836508e+00 -7.165777220e+00 3.649578914e+00 1.073309292e+00 1.72 3.294567286e+00 -2.453993303e-01 -2.250443662e+00 -6.843448336e+00 3.058405031e+00 6.313425743e-01 1.74 2.803046492e+00 -2.965431204e-01 -2.611051967e+00 -6.536963292e+00 2.525711500e+00 2.302241486e-01 1.76 2.286288481e+00 -3.428916752e-01 -2.924392267e+00 -6.246933789e+00 2.047375890e+00 -1.327531873e-01 1.78 1.768846908e+00 -3.847875424e-01 -3.195614473e+00 -5.973530500e+00 1.619407325e+00 -4.602284935e-01 1.80 1.269615027e+00 -4.225791055e-01 -3.429333743e+00 -5.716593788e+00 1.237976398e+00 -7.547508510e-01 1.82 8.021566569e-01 -4.566120088e-01 -3.629675025e+00 -5.475724993e+00 8.994276754e-01 -1.018762409e+00 1.84 3.753503142e-01 -4.872221490e-01 -3.800315739e+00 -5.250355920e+00 6.002923290e-01 -1.254585825e+00 1.86 -5.834908056e-03 -5.147300807e-01 -3.944526367e+00 -5.039804348e+00 3.372968174e-01 -1.464415554e+00 1.88 -3.395463756e-01 -5.394368620e-01 -4.065208808e+00 -4.843317756e+00 1.073654689e-01 -1.650312484e+00 1.90 -6.263074901e-01 -5.616255060e-01 -4.164932226e+00 -4.660107259e+00 -9.238227004e-02 -1.814201390e+00 1.92 -8.683641630e-01 -5.815580806e-01 -4.245966471e+00 -4.489373345e+00 -2.646393212e-01 -1.957870756e+00 1.94 -1.069133663e+00 -5.994682287e-01 -4.310313064e+00 -4.330324786e+00 -4.119226596e-01 -2.082974530e+00 1.96 -1.232757218e+00 -6.155606982e-01 -4.359733686e+00 -4.182192019e+00 -5.365886252e-01 -2.191035417e+00 1.98 -1.363749070e+00 -6.300118584e-01 -4.395776385e+00 -4.044237066e+00 -6.408513038e-01 -2.283449544e+00 2.00 -1.466731228e+00 -6.429707218e-01 -4.419799502e+00 -3.915768341e+00 -7.268031335e-01 -2.361498766e+00 2.02 -1.546240177e+00 -6.545603692e-01 -4.432996272e+00 -3.796146667e+00 -7.964365436e-01 -2.426373410e+00 2.04 -1.606591239e+00 -6.648803042e-01 -4.436437131e+00 -3.684778918e+00 -8.516649623e-01 -2.479182180e+00 2.06 -1.651785725e+00 -6.740121939e-01 -4.431100446e+00 -3.581110683e+00 -8.943409461e-01 -2.520957152e+00 2.08 -1.685445256e+00 -6.820245590e-01 -4.417881444e+00 -3.484618651e+00 -9.262692819e-01 -2.552658453e+00 2.10 -1.710756686e+00 -6.889752681e-01 -4.397599060e+00 -3.394802576e+00 -9.492111159e-01 -2.575178651e+00 2.12 -1.730409260e+00 -6.949137513e-01 -4.371002213e+00 -3.311176768e+00 -9.648748792e-01 -2.589346905e+00 2.14 -1.746505979e+00 -6.998830095e-01 -4.338775575e+00 -3.233261062e+00 -9.748920406e-01 -2.595932864e+00 2.16 -1.760437691e+00 -7.039213940e-01 -4.301544884e+00 -3.160571354e+00 -9.807780919e-01 -2.595650358e+00 2.18 -1.772735272e+00 -7.070626140e-01 -4.259881798e+00 -3.092610052e+00 -9.838826094e-01 -2.589160872e+00 2.20 -1.782981280e+00 -7.093324765e-01 -4.214308381e+00 -3.028857010e+00 -9.853361849e-01 -2.577076841e+00 2.22 -1.789898319e+00 -7.107559744e-01 -4.165301200e+00 -2.968762018e+00 -9.860050764e-01 -2.559964756e+00 2.24 -1.791767090e+00 -7.113598625e-01 -4.113295100e+00 -2.911740450e+00 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