# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Ti-Mn # implementation = 2025--Sharifi-H--Cr-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 Cr Ti Mn Ti Ti Ti Cr Cr Cr Mn Mn Mn 0.02 2.417615167e+03 1.385234477e+04 6.954133520e+02 6.540873203e+02 4.566912541e+03 8.535592855e+03 0.04 1.956583763e+03 1.246819347e+04 3.373286853e+02 2.974270961e+02 3.916142677e+03 7.564245246e+03 0.06 1.742489161e+03 1.140346397e+04 2.202533478e+02 1.817366538e+02 3.528154127e+03 6.880819933e+03 0.08 1.593490992e+03 1.047074698e+04 1.626789209e+02 1.255085055e+02 3.219836268e+03 6.300277493e+03 0.10 1.473356432e+03 9.628661276e+03 1.286863023e+02 9.282445045e+01 2.953784840e+03 5.783430366e+03 0.12 1.369861028e+03 8.860223278e+03 1.063475260e+02 7.175739755e+01 2.716695264e+03 5.315325343e+03 0.14 1.277640817e+03 8.155670084e+03 9.057880543e+01 5.722441042e+01 2.502207793e+03 4.888078684e+03 0.16 1.193907638e+03 7.508147931e+03 7.885673538e+01 4.670291143e+01 2.306616402e+03 4.496575714e+03 0.18 1.117022131e+03 6.912260291e+03 6.979212447e+01 3.880451606e+01 2.127435829e+03 4.137029258e+03 0.20 1.045923220e+03 6.363474291e+03 6.256026894e+01 3.270530857e+01 1.962825551e+03 3.806395640e+03 0.22 9.798688751e+02 5.857840126e+03 5.664246515e+01 2.788735627e+01 1.811325458e+03 3.502102980e+03 0.24 9.183066274e+02 5.391841794e+03 5.169723187e+01 2.400993348e+01 1.671721659e+03 3.221910149e+03 0.26 8.608038250e+02 4.962309039e+03 4.749123708e+01 2.084044988e+01 1.542972378e+03 2.963826348e+03 0.28 8.070077107e+02 4.566360475e+03 4.386001067e+01 1.821516468e+01 1.424164010e+03 2.726061288e+03 0.30 7.566214065e+02 4.201363868e+03 4.068452969e+01 1.601577310e+01 1.314483382e+03 2.506992025e+03 0.32 7.093888067e+02 3.864906495e+03 3.787667941e+01 1.415486872e+01 1.213199201e+03 2.305139388e+03 0.34 6.650847035e+02 3.554771817e+03 3.536991671e+01 1.256660780e+01 1.119649006e+03 2.119150261e+03 0.36 6.235081108e+02 3.268920340e+03 3.311310267e+01 1.120054293e+01 1.033229542e+03 1.947783666e+03 0.38 5.844775978e+02 3.005473426e+03 3.106631805e+01 1.001743918e+01 9.533893865e+02 1.789899388e+03 0.40 5.478279330e+02 2.762699261e+03 2.919796226e+01 8.986373767e+00 8.796230738e+02 1.644448416e+03 0.42 5.134076024e+02 2.539000498e+03 2.748270276e+01 8.082685975e+00 8.114662992e+02 1.510464725e+03 0.44 4.810769240e+02 2.332903230e+03 2.589999717e+01 7.286499636e+00 7.484918880e+02 1.387058087e+03 0.46 4.507065812e+02 2.143047066e+03 2.443301251e+01 6.581642675e+00 6.903063495e+02 1.273407693e+03 0.48 4.221764559e+02 1.968176138e+03 2.306782304e+01 5.954845050e+00 6.365468817e+02 1.168756455e+03 0.50 3.953746787e+02 1.807130909e+03 2.179280593e+01 5.395134479e+00 5.868787331e+02 1.072405857e+03 0.52 3.701968429e+02 1.658840690e+03 2.059818143e+01 4.893376521e+00 5.409928570e+02 9.837112971e+02 0.54 3.465453411e+02 1.522316774e+03 1.947565845e+01 4.441920000e+00 4.986038084e+02 9.020778322e+02 0.56 3.243287970e+02 1.396646141e+03 1.841815845e+01 4.034320609e+00 4.594478475e+02 8.269563022e+02 0.58 3.034615723e+02 1.280985656e+03 1.741959864e+01 3.665123775e+00 4.232812192e+02 7.578397724e+02 0.60 2.838633329e+02 1.174556737e+03 1.647471982e+01 3.329692099e+00 3.898785877e+02 6.942602704e+02 0.62 2.654586646e+02 1.076640432e+03 1.557894875e+01 3.024067164e+00 3.590316074e+02 6.357857862e+02 0.64 2.481767283e+02 9.865728776e+02 1.472828717e+01 2.744858108e+00 3.305476138e+02 5.820175124e+02 0.66 2.319509485e+02 9.037411168e+02 1.391922168e+01 2.489150853e+00 3.042484237e+02 5.325873003e+02 0.68 2.167187309e+02 8.275792248e+02 1.314865000e+01 2.254433789e+00 2.799692322e+02 4.871553158e+02 0.70 2.024212039e+02 7.575647388e+02 1.241382040e+01 2.038536539e+00 2.575575983e+02 4.454078771e+02 0.72 1.890029819e+02 6.932153568e+02 1.171228147e+01 1.839579037e+00 2.368725101e+02 4.070554587e+02 0.74 1.764119463e+02 6.340858869e+02 1.104184029e+01 1.655929091e+00 2.177835240e+02 3.718308494e+02 0.76 1.645990437e+02 5.797654280e+02 1.040052748e+01 1.486166743e+00 2.001699696e+02 3.394874508e+02 0.78 1.535180984e+02 5.298747638e+02 9.786567785e+00 1.329054155e+00 1.839202165e+02 3.097977056e+02 0.80 1.431256384e+02 4.840639534e+02 9.198355166e+00 1.183510127e+00 1.689309968e+02 2.825516464e+02 0.82 1.333807331e+02 4.420101046e+02 8.634431727e+00 1.048588357e+00 1.551067794e+02 2.575555534e+02 0.84 1.242448414e+02 4.034153141e+02 8.093469684e+00 9.234588482e-01 1.423591915e+02 2.346307156e+02 0.86 1.156816709e+02 3.680047642e+02 7.574255981e+00 8.073919681e-01 1.306064840e+02 2.136122848e+02 0.88 1.076570448e+02 3.355249625e+02 7.075679039e+00 6.997446877e-01 1.197730367e+02 1.943482170e+02 0.90 1.001387779e+02 3.057421149e+02 6.596717331e+00 5.999487002e-01 1.097889015e+02 1.766982938e+02 0.92 9.309656049e+01 2.784406205e+02 6.136429518e+00 5.075001336e-01 1.005893787e+02 1.605332177e+02 0.94 8.650184890e+01 2.534216814e+02 5.693945848e+00 4.219505962e-01 9.211462610e+01 1.457337769e+02 0.96 8.032776287e+01 2.305020163e+02 5.268460691e+00 3.428993955e-01 8.430929655e+01 1.321900717e+02 0.98 7.454898915e+01 2.094829238e+02 4.859226001e+00 2.699867544e-01 7.712220284e+01 1.198008012e+02 1.00 6.914171131e+01 1.897034373e+02 4.465545585e+00 2.028878801e-01 7.050600754e+01 1.084726028e+02 1.02 6.417701021e+01 1.709901033e+02 4.086770074e+00 1.413077949e-01 6.444383373e+01 9.811944214e+01 1.04 6.013700376e+01 1.533896786e+02 3.722292535e+00 8.497681174e-02 5.957116178e+01 8.866204973e+01 1.06 5.680175785e+01 1.369357379e+02 3.375393588e+00 3.603504935e-02 5.585638591e+01 8.002739960e+01 1.08 5.391244668e+01 1.216454915e+02 3.125213582e+00 8.954065071e-02 5.294309303e+01 7.214822793e+01 1.10 5.128979991e+01 1.075193559e+02 2.975852798e+00 2.495766069e-01 5.055986476e+01 6.496258818e+01 1.12 4.881398017e+01 9.454200998e+01 2.895310629e+00 4.637947808e-01 4.850479147e+01 5.841343990e+01 1.14 4.640881865e+01 8.268429624e+01 2.858122200e+00 6.957144645e-01 4.663220958e+01 5.244826893e+01 1.16 4.402967726e+01 7.190554179e+01 2.844248542e+00 9.206616895e-01 4.484112482e+01 4.701873642e+01 1.18 4.165418913e+01 6.215599062e+01 2.838204793e+00 1.122801048e+00 4.306534258e+01 4.208035456e+01 1.20 3.927525090e+01 5.337916309e+01 2.828304691e+00 1.292822975e+00 4.126520044e+01 3.759218703e+01 1.22 3.689577852e+01 4.551402745e+01 2.806007567e+00 1.426151944e+00 3.942076059e+01 3.351657230e+01 1.24 3.452483839e+01 3.849691520e+01 2.765357191e+00 1.521570680e+00 3.752630204e+01 2.981886797e+01 1.26 3.217483842e+01 3.226315857e+01 2.702500241e+00 1.580170272e+00 3.558593245e+01 2.646721466e+01 1.28 2.985953565e+01 2.674844539e+01 2.615275187e+00 1.604552585e+00 3.361015672e+01 2.343231791e+01 1.30 2.759266446e+01 2.188990454e+01 2.502863215e+00 1.598235746e+00 3.161324606e+01 2.068724674e+01 1.32 2.538703265e+01 1.762694628e+01 2.365492715e+00 1.565216795e+00 2.961126533e+01 1.820724761e+01 1.34 2.325396610e+01 1.390188355e+01 2.204190950e+00 1.509656407e+00 2.762063730e+01 1.596957251e+01 1.36 2.120300841e+01 1.066036476e+01 2.020576632e+00 1.435657341e+00 2.565713726e+01 1.395332034e+01 1.38 1.924180230e+01 7.851646859e+00 1.816687721e+00 1.347114597e+00 2.373521849e+01 1.213929027e+01 1.40 1.737609845e+01 5.428736469e+00 1.594839920e+00 1.247619742e+00 2.186759953e+01 1.050984639e+01 1.42 1.560985029e+01 3.348424798e+00 1.357511381e+00 1.140404641e+00 2.006505083e+01 9.048792643e+00 1.44 1.394536330e+01 1.571238294e+00 1.107249919e+00 1.028310808e+00 1.833632837e+01 7.741257399e+00 1.46 1.238347436e+01 6.132563084e-02 8.465994421e-01 9.137902971e-01 1.668821165e+01 6.573586751e+00 1.48 1.092374494e+01 -1.213702628e+00 5.780426412e-01 7.989196848e-01 1.512561395e+01 5.533246029e+00 1.50 9.564655753e+00 -2.282967471e+00 3.039574459e-01 6.854210409e-01 1.365173939e+01 4.608728822e+00 1.52 8.303794984e+00 -3.172535532e+00 2.658497404e-02 5.746890450e-01 1.226826619e+01 3.789727663e+00 1.54 7.138034407e+00 -3.905645210e+00 -2.519929042e-01 4.678216929e-01 1.097554210e+01 3.200120604e+00 1.56 6.063688751e+00 -4.502936723e+00 -5.298680809e-01 3.656524822e-01 9.772777029e+00 3.254509853e+00 1.58 5.076659643e+00 -4.982680119e+00 -8.053142882e-01 2.687826353e-01 8.658235602e+00 3.605086230e+00 1.60 4.172562444e+00 -5.360997282e+00 -1.076789893e+00 1.776124476e-01 7.629419805e+00 3.986127266e+00 1.62 3.346834546e+00 -5.652074134e+00 -1.342936558e+00 9.237096793e-02 6.683232406e+00 4.259269447e+00 1.64 2.594827163e+00 -5.868361037e+00 -1.602574650e+00 1.314551209e-02 5.816123615e+00 4.366967852e+00 1.66 1.911881805e+00 -6.020760082e+00 -1.854696122e+00 -6.008779955e-02 5.024220485e+00 4.300422466e+00 1.68 1.293392727e+00 -6.118798122e+00 -2.098455587e+00 -1.274486061e-01 4.303438866e+00 4.077966843e+00 1.70 7.348569371e-01 -6.170785593e+00 -2.333160086e+00 -1.891338778e-01 3.649578914e+00 3.730900690e+00 1.72 2.319131751e-01 -6.183961093e+00 -2.558257986e+00 -2.453993303e-01 3.058405031e+00 3.294567286e+00 1.74 -2.196286664e-01 -6.164622062e+00 -2.773327430e+00 -2.965431204e-01 2.525711500e+00 2.803046492e+00 1.76 -6.237663108e-01 -6.118242313e+00 -2.978064589e+00 -3.428916752e-01 2.047375890e+00 2.286288481e+00 1.78 -9.842906288e-01 -6.049577065e+00 -3.172271981e+00 -3.847875424e-01 1.619407325e+00 1.768846908e+00 1.80 -1.304776026e+00 -5.962756310e+00 -3.355847063e+00 -4.225791055e-01 1.237976398e+00 1.269615027e+00 1.82 -1.588577807e+00 -5.861367467e+00 -3.528771197e+00 -4.566120088e-01 8.994276754e-01 8.021566569e-01 1.84 -1.838832948e+00 -5.748528127e+00 -3.691099157e+00 -4.872221490e-01 6.002923290e-01 3.753503142e-01 1.86 -2.058463172e+00 -5.626949806e+00 -3.842949221e+00 -5.147300807e-01 3.372968174e-01 -5.834908056e-03 1.88 -2.250180434e+00 -5.498993511e+00 -3.984493896e+00 -5.394368620e-01 1.073654689e-01 -3.395463756e-01 1.90 -2.416494187e+00 -5.366717904e+00 -4.115951344e+00 -5.616255060e-01 -9.238227004e-02 -6.263074901e-01 1.92 -2.559719960e+00 -5.231920740e+00 -4.237577491e+00 -5.815580806e-01 -2.646393212e-01 -8.683641630e-01 1.94 -2.681988855e+00 -5.096174220e+00 -4.349658822e+00 -5.994682287e-01 -4.119226596e-01 -1.069133663e+00 1.96 -2.785257573e+00 -4.960854785e+00 -4.452505875e+00 -6.155606982e-01 -5.365886252e-01 -1.232757218e+00 1.98 -2.871318763e+00 -4.827170922e+00 -4.546447386e+00 -6.300118584e-01 -6.408513038e-01 -1.363749070e+00 2.00 -2.941811420e+00 -4.696193485e+00 -4.631825067e+00 -6.429707218e-01 -7.268031335e-01 -1.466731228e+00 2.02 -2.998231180e+00 -4.568870754e+00 -4.708988997e+00 -6.545603692e-01 -7.964365436e-01 -1.546240177e+00 2.04 -3.041940692e+00 -4.446033944e+00 -4.778293569e+00 -6.648803042e-01 -8.516649623e-01 -1.606591239e+00 2.06 -3.074183333e+00 -4.328399015e+00 -4.840093977e+00 -6.740121939e-01 -8.943409461e-01 -1.651785725e+00 2.08 -3.096092393e+00 -4.216563785e+00 -4.894743163e+00 -6.820245590e-01 -9.262692819e-01 -1.685445256e+00 2.10 -3.108669167e+00 -4.110996710e+00 -4.942589068e+00 -6.889752681e-01 -9.492111159e-01 -1.710756686e+00 2.12 -3.112817557e+00 -4.012029232e+00 -4.983972621e+00 -6.949137513e-01 -9.648748792e-01 -1.730409260e+00 2.14 -3.109370613e+00 -3.919842323e+00 -5.019226057e+00 -6.998830095e-01 -9.748920406e-01 -1.746505979e+00 2.16 -3.099095702e+00 -3.834446151e+00 -5.048671458e+00 -7.039213940e-01 -9.807780919e-01 -1.760437691e+00 2.18 -3.082699196e+00 -3.755657983e+00 -5.072619601e+00 -7.070626140e-01 -9.838826094e-01 -1.772735272e+00 2.20 -3.060830851e+00 -3.683081680e+00 -5.091369074e+00 -7.093324765e-01 -9.853361849e-01 -1.782981280e+00 2.22 -3.034087916e+00 -3.616093188e+00 -5.105205634e+00 -7.107559744e-01 -9.860050764e-01 -1.789898319e+00 2.24 -3.003018951e+00 -3.553836499e+00 -5.114401778e+00 -7.113598625e-01 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