# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Ni-Ti-Mn # implementation = 2025--Sharifi-H--Ni-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 Mn Ni Mn Ti Ni Ni Mn Mn Ni Ti 0.02 6.954133520e+02 2.828011390e+04 1.385234477e+04 4.627988409e+05 8.535592855e+03 1.755889355e+04 0.04 3.373286853e+02 1.761357025e+04 1.246819347e+04 1.934542832e+05 7.564245246e+03 7.730343560e+03 0.06 2.202533478e+02 1.371867175e+04 1.140346397e+04 1.101353242e+05 6.880819933e+03 4.609263256e+03 0.08 1.626789209e+02 1.151952757e+04 1.047074698e+04 7.150221648e+04 6.300277493e+03 3.124598520e+03 0.10 1.286863023e+02 1.001379470e+04 9.628661276e+03 5.001136161e+04 5.783430366e+03 2.278483070e+03 0.12 1.063475260e+02 8.868913032e+03 8.860223278e+03 3.671185755e+04 5.315325343e+03 1.742500055e+03 0.14 9.057880543e+01 7.942663070e+03 8.155670084e+03 2.788203775e+04 4.888078684e+03 1.378264378e+03 0.16 7.885673538e+01 7.163679419e+03 7.508147931e+03 2.172048195e+04 4.496575714e+03 1.117958952e+03 0.18 6.979212447e+01 6.491831518e+03 6.912260291e+03 1.725883939e+04 4.137029258e+03 9.247365684e+02 0.20 6.256026894e+01 5.902484192e+03 6.363474291e+03 1.393465691e+04 3.806395640e+03 7.770000151e+02 0.22 5.664246515e+01 5.379404000e+03 5.857840126e+03 1.140112974e+04 3.502102980e+03 6.613265741e+02 0.24 5.169723187e+01 4.911249927e+03 5.391841794e+03 9.434101450e+03 3.221910149e+03 5.689755195e+02 0.26 4.749123708e+01 4.489703181e+03 4.962309039e+03 7.883078369e+03 2.963826348e+03 4.940334956e+02 0.28 4.386001067e+01 4.108408648e+03 4.566360475e+03 6.643823836e+03 2.726061288e+03 4.323704098e+02 0.30 4.068452969e+01 3.762345385e+03 4.201363868e+03 5.642257180e+03 2.506992025e+03 3.810233024e+02 0.32 3.787667941e+01 3.447435173e+03 3.864906495e+03 4.824576857e+03 2.305139388e+03 3.378172894e+02 0.34 3.536991671e+01 3.160289600e+03 3.554771817e+03 4.150981824e+03 2.119150261e+03 3.011241328e+02 0.36 3.311310267e+01 2.898041068e+03 3.268920340e+03 3.591559458e+03 1.947783666e+03 2.697038848e+02 0.38 3.106631805e+01 2.658226124e+03 3.005473426e+03 3.123516198e+03 1.789899388e+03 2.425980712e+02 0.40 2.919796226e+01 2.438702620e+03 2.762699261e+03 2.729270784e+03 1.644448416e+03 2.190559873e+02 0.42 2.748270276e+01 2.237589357e+03 2.539000498e+03 2.395115433e+03 1.510464725e+03 1.984827933e+02 0.44 2.589999717e+01 2.053220949e+03 2.332903230e+03 2.110257711e+03 1.387058087e+03 1.804022147e+02 0.46 2.443301251e+01 1.884113356e+03 2.143047066e+03 1.866125251e+03 1.273407693e+03 1.644293306e+02 0.48 2.306782304e+01 1.728937007e+03 1.968176138e+03 1.655854062e+03 1.168756455e+03 1.502504153e+02 0.50 2.179280593e+01 1.586495419e+03 1.807130909e+03 1.473906825e+03 1.072405857e+03 1.376077819e+02 0.52 2.059818143e+01 1.455707924e+03 1.658840690e+03 1.315785606e+03 9.837112971e+02 1.262882726e+02 0.54 1.947565845e+01 1.335595484e+03 1.522316774e+03 1.177813160e+03 9.020778322e+02 1.161144078e+02 0.56 1.841815845e+01 1.225268867e+03 1.396646141e+03 1.056964878e+03 8.269563022e+02 1.069375100e+02 0.58 1.741959864e+01 1.123918698e+03 1.280985656e+03 9.507388162e+02 7.578397724e+02 9.863232328e+01 0.60 1.647471982e+01 1.030806962e+03 1.174556737e+03 8.570541847e+02 6.942602704e+02 9.109275739e+01 0.62 1.557894875e+01 9.452596950e+02 1.076640432e+03 7.741715794e+02 6.357857862e+02 8.422850057e+01 0.64 1.472828717e+01 8.666606430e+02 9.865728776e+02 7.006299394e+02 5.820175124e+02 7.796230617e+01 0.66 1.391922168e+01 7.944457049e+02 9.037411168e+02 6.351963020e+02 5.325873003e+02 7.222780021e+01 0.68 1.314865000e+01 7.280980447e+02 8.275792248e+02 5.768256025e+02 4.871553158e+02 6.696770284e+01 0.70 1.241382040e+01 6.671437602e+02 7.575647388e+02 5.246283262e+02 4.454078771e+02 6.213237706e+01 0.72 1.171228147e+01 6.111480253e+02 6.932153568e+02 4.778442944e+02 4.070554587e+02 5.767863599e+01 0.74 1.104184029e+01 5.597116413e+02 6.340858869e+02 4.358213702e+02 3.718308494e+02 5.356876047e+01 0.76 1.040052748e+01 5.124679401e+02 5.797654280e+02 3.979980540e+02 3.394874508e+02 4.976972277e+01 0.78 9.786567785e+00 4.690799942e+02 5.298747638e+02 3.638891798e+02 3.097977056e+02 4.650861517e+01 0.80 9.198355166e+00 4.292380968e+02 4.840639534e+02 3.330741409e+02 2.825516464e+02 4.707442179e+01 0.82 8.634431727e+00 3.926574781e+02 4.420101046e+02 3.051871291e+02 2.575555534e+02 5.093200490e+01 0.84 8.093469684e+00 3.590762332e+02 4.034153141e+02 2.799090185e+02 2.346307156e+02 5.653282195e+01 0.86 7.574255981e+00 3.282534361e+02 3.680047642e+02 2.569606004e+02 2.136122848e+02 6.278349421e+01 0.88 7.075679039e+00 2.999674221e+02 3.355249625e+02 2.360969052e+02 1.943482170e+02 6.893501043e+01 0.90 6.596717331e+00 2.740142196e+02 3.057421149e+02 2.171024320e+02 1.766982938e+02 7.449743998e+01 0.92 6.136429518e+00 2.502061179e+02 2.784406205e+02 1.997871246e+02 1.605332177e+02 7.917342608e+01 0.94 5.693945848e+00 2.283703559e+02 2.534216814e+02 1.839829582e+02 1.457337769e+02 8.280651033e+01 0.96 5.268460691e+00 2.083479224e+02 2.305020163e+02 1.695410437e+02 1.321900717e+02 8.534127555e+01 0.98 4.859226001e+00 1.899812086e+02 2.094829238e+02 1.563291582e+02 1.198008012e+02 8.679277487e+01 1.00 4.465545585e+00 1.712914151e+02 1.897034373e+02 1.442296309e+02 1.084726028e+02 8.722328493e+01 1.02 4.086770074e+00 1.516319498e+02 1.709901033e+02 1.331250128e+02 9.811944214e+01 8.672482864e+01 1.04 3.722292535e+00 1.320564841e+02 1.533896786e+02 1.227064231e+02 8.866204973e+01 8.540619166e+01 1.06 3.375393588e+00 1.132668180e+02 1.369357379e+02 1.128558849e+02 8.002739960e+01 8.338344970e+01 1.08 3.125213582e+00 9.570847390e+01 1.216454915e+02 1.035530988e+02 7.214822793e+01 8.077320952e+01 1.10 2.975852798e+00 7.963901118e+01 1.075193559e+02 9.478192872e+01 6.496258818e+01 7.768793475e+01 1.12 2.895310629e+00 6.518023708e+01 9.454200998e+01 8.652852875e+01 5.841343990e+01 7.423286271e+01 1.14 2.858122200e+00 5.235792585e+01 8.268429624e+01 7.878000427e+01 5.244826893e+01 7.050411603e+01 1.16 2.844248542e+00 4.113186687e+01 7.190554179e+01 7.152347279e+01 4.701873642e+01 6.658770721e+01 1.18 2.838204793e+00 3.141837868e+01 6.215599062e+01 6.474544683e+01 4.208035456e+01 6.255919114e+01 1.20 2.828304691e+00 2.310702868e+01 5.337916309e+01 5.843146989e+01 3.759218703e+01 5.848378049e+01 1.22 2.806007567e+00 1.607288496e+01 4.551402745e+01 5.256594699e+01 3.351657230e+01 5.441678257e+01 1.24 2.765357191e+00 1.018533630e+01 3.849691520e+01 4.713211923e+01 2.981886797e+01 5.040424294e+01 1.26 2.702500241e+00 5.314303526e+00 3.226315857e+01 4.211214161e+01 2.646721466e+01 4.648371660e+01 1.28 2.615275187e+00 1.334468520e+00 2.674844539e+01 3.748723073e+01 2.343231791e+01 4.268510373e+01 1.30 2.502863215e+00 -1.871982133e+00 2.188990454e+01 3.323785540e+01 2.068724674e+01 3.903150240e+01 1.32 2.365492715e+00 -4.413719089e+00 1.762694628e+01 2.934394994e+01 1.820724761e+01 3.554004934e+01 1.34 2.204190950e+00 -6.389442483e+00 1.390188355e+01 2.578513409e+01 1.596957251e+01 3.222272372e+01 1.36 2.020576632e+00 -7.887635164e+00 1.066036476e+01 2.254092813e+01 1.395332034e+01 2.908709947e+01 1.38 1.816687721e+00 -8.986727168e+00 7.851646859e+00 1.959095496e+01 1.213929027e+01 2.613703885e+01 1.40 1.594839920e+00 -9.755535691e+00 5.428736469e+00 1.691512357e+01 1.050984639e+01 2.337332075e+01 1.42 1.357511381e+00 -1.025388245e+01 3.348424798e+00 1.449379077e+01 9.048792643e+00 2.079420341e+01 1.44 1.107249919e+00 -1.053331596e+01 1.571238294e+00 1.230789933e+01 7.741257399e+00 1.839592295e+01 1.46 8.465994421e-01 -1.063788100e+01 6.132563084e-02 1.033909233e+01 6.573586751e+00 1.617312925e+01 1.48 5.780426412e-01 -1.060489899e+01 -1.213702628e+00 8.569804248e+00 5.533246029e+00 1.411926394e+01 1.50 3.039574459e-01 -1.046573064e+01 -2.282967471e+00 6.983329915e+00 4.608728822e+00 1.222688434e+01 1.52 2.658497404e-02 -1.024650148e+01 -3.172535532e+00 5.563873368e+00 3.789727663e+00 1.048793828e+01 1.54 -2.519929042e-01 -9.968780001e+00 -3.905645210e+00 4.296578166e+00 3.200120604e+00 8.893994681e+00 1.56 -5.298680809e-01 -9.650200581e+00 -4.502936723e+00 3.167541537e+00 3.254509853e+00 7.436434523e+00 1.58 -8.053142882e-01 -9.305027859e+00 -4.982680119e+00 2.163814621e+00 3.605086230e+00 6.106606898e+00 1.60 -1.076789893e+00 -8.944663353e+00 -5.360997282e+00 1.273390540e+00 3.986127266e+00 4.895954590e+00 1.62 -1.342936558e+00 -8.578094561e+00 -5.652074134e+00 4.851827098e-01 4.259269447e+00 3.796113122e+00 1.64 -1.602574650e+00 -8.212290004e+00 -5.868361037e+00 -2.110048446e-01 4.366967852e+00 2.798987114e+00 1.66 -1.854696122e+00 -7.852543871e+00 -6.020760082e+00 -8.245136511e-01 4.300422466e+00 1.896807179e+00 1.68 -2.098455587e+00 -7.502773895e+00 -6.118798122e+00 -1.363871482e+00 4.077966843e+00 1.082170545e+00 1.70 -2.333160086e+00 -7.165777220e+00 -6.170785593e+00 -1.836836508e+00 3.730900690e+00 3.480680021e-01 1.72 -2.558257986e+00 -6.843448336e+00 -6.183961093e+00 -2.250443662e+00 3.294567286e+00 -3.121004867e-01 1.74 -2.773327430e+00 -6.536963292e+00 -6.164622062e+00 -2.611051967e+00 2.803046492e+00 -9.045192695e-01 1.76 -2.978064589e+00 -6.246933789e+00 -6.118242313e+00 -2.924392267e+00 2.286288481e+00 -1.434957983e+00 1.78 -3.172271981e+00 -5.973530500e+00 -6.049577065e+00 -3.195614473e+00 1.768846908e+00 -1.908778585e+00 1.80 -3.355847063e+00 -5.716593788e+00 -5.962756310e+00 -3.429333743e+00 1.269615027e+00 -2.330947260e+00 1.82 -3.528771197e+00 -5.475724993e+00 -5.861367467e+00 -3.629675025e+00 8.021566569e-01 -2.706048276e+00 1.84 -3.691099157e+00 -5.250355920e+00 -5.748528127e+00 -3.800315739e+00 3.753503142e-01 -3.038300886e+00 1.86 -3.842949221e+00 -5.039804348e+00 -5.626949806e+00 -3.944526367e+00 -5.834908056e-03 -3.331578229e+00 1.88 -3.984493896e+00 -4.843317756e+00 -5.498993511e+00 -4.065208808e+00 -3.395463756e-01 -3.589427353e+00 1.90 -4.115951344e+00 -4.660107259e+00 -5.366717904e+00 -4.164932226e+00 -6.263074901e-01 -3.815091359e+00 1.92 -4.237577491e+00 -4.489373345e+00 -5.231920740e+00 -4.245966471e+00 -8.683641630e-01 -4.011535071e+00 1.94 -4.349658822e+00 -4.330324786e+00 -5.096174220e+00 -4.310313064e+00 -1.069133663e+00 -4.181468702e+00 1.96 -4.452505875e+00 -4.182192019e+00 -4.960854785e+00 -4.359733686e+00 -1.232757218e+00 -4.327369046e+00 1.98 -4.546447386e+00 -4.044237066e+00 -4.827170922e+00 -4.395776385e+00 -1.363749070e+00 -4.451498955e+00 2.00 -4.631825067e+00 -3.915768341e+00 -4.696193485e+00 -4.419799502e+00 -1.466731228e+00 -4.555925192e+00 2.02 -4.708988997e+00 -3.796146667e+00 -4.568870754e+00 -4.432996272e+00 -1.546240177e+00 -4.642534778e+00 2.04 -4.778293569e+00 -3.684778918e+00 -4.446033944e+00 -4.436437131e+00 -1.606591239e+00 -4.713050038e+00 2.06 -4.840093977e+00 -3.581110683e+00 -4.328399015e+00 -4.431100446e+00 -1.651785725e+00 -4.769042370e+00 2.08 -4.894743163e+00 -3.484618651e+00 -4.216563785e+00 -4.417881444e+00 -1.685445256e+00 -4.811944176e+00 2.10 -4.942589068e+00 -3.394802576e+00 -4.110996710e+00 -4.397599060e+00 -1.710756686e+00 -4.843055710e+00 2.12 -4.983972621e+00 -3.311176768e+00 -4.012029232e+00 -4.371002213e+00 -1.730409260e+00 -4.863559890e+00 2.14 -5.019226057e+00 -3.233261062e+00 -3.919842323e+00 -4.338775575e+00 -1.746505979e+00 -4.874535087e+00 2.16 -5.048671458e+00 -3.160571354e+00 -3.834446151e+00 -4.301544884e+00 -1.760437691e+00 -4.876963887e+00 2.18 -5.072619601e+00 -3.092610052e+00 -3.755657983e+00 -4.259881798e+00 -1.772735272e+00 -4.871741108e+00 2.20 -5.091369074e+00 -3.028857010e+00 -3.683081680e+00 -4.214308381e+00 -1.782981280e+00 -4.859681169e+00 2.22 -5.105205634e+00 -2.968762018e+00 -3.616093188e+00 -4.165301200e+00 -1.789898319e+00 -4.841524868e+00 2.24 -5.114401778e+00 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