# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2024--Mendelev-M-I--Ni-Ti # implementation = 2024--Mendelev-M-I--Ni-Ti--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 2024-11-27 r Ti Ti Ni Ni Ni Ti 0.02 4.000000000e+13 4.000000000e+13 4.000000000e+13 0.04 1.500000000e+13 1.500000000e+13 1.500000000e+13 0.06 6.666666669e+12 6.666666669e+12 6.666666669e+12 0.08 2.500000002e+12 2.500000002e+12 2.500000002e+12 0.10 3.233516284e+04 4.911159106e+04 3.981476611e+04 0.12 2.392519733e+04 3.655676988e+04 2.955085891e+04 0.14 1.827254060e+04 2.772758565e+04 2.248921593e+04 0.16 1.430839864e+04 2.156815373e+04 1.755020569e+04 0.18 1.142359770e+04 1.710961211e+04 1.396572920e+04 0.20 9.263491252e+03 1.378915902e+04 1.128913370e+04 0.22 7.608970905e+03 1.125977600e+04 9.244749954e+03 0.24 6.318125089e+03 9.297161484e+03 7.654214463e+03 0.26 5.295458712e+03 7.750716878e+03 6.397635697e+03 0.28 4.474658770e+03 6.516133963e+03 5.391864574e+03 0.30 3.808455472e+03 5.519277896e+03 4.577716099e+03 0.32 3.262402955e+03 4.706305001e+03 3.912132811e+03 0.34 2.810925370e+03 4.037382385e+03 3.363203368e+03 0.36 2.434724405e+03 3.482571794e+03 2.906896759e+03 0.38 2.119033341e+03 3.019059423e+03 2.524863062e+03 0.40 1.852413450e+03 2.629248244e+03 2.202918174e+03 0.42 1.625907136e+03 2.299417739e+03 1.929978719e+03 0.44 1.432431270e+03 2.018765835e+03 1.697300424e+03 0.46 1.266335644e+03 1.778713256e+03 1.497924474e+03 0.48 1.123077030e+03 1.572391184e+03 1.326268764e+03 0.50 9.989755368e+02 1.394259409e+03 1.177822475e+03 0.52 8.910304178e+02 1.239818581e+03 1.048915176e+03 0.54 7.967793878e+02 1.105391225e+03 9.365411639e+02 0.56 7.141901858e+02 9.879535542e+02 8.382244561e+02 0.58 6.415762776e+02 8.850052186e+02 7.519140537e+02 0.60 5.775308168e+02 7.944676587e+02 6.759020565e+02 0.62 5.208745408e+02 7.146041777e+02 6.087591816e+02 0.64 4.706143834e+02 6.439567344e+02 5.492836639e+02 0.66 4.259103791e+02 5.812956460e+02 4.964605560e+02 0.68 3.860490672e+02 5.255793163e+02 4.494290600e+02 0.70 3.504220220e+02 4.759218137e+02 4.074561456e+02 0.72 3.185085241e+02 4.315666313e+02 3.699151606e+02 0.74 2.898614823e+02 3.918653457e+02 3.362684053e+02 0.76 2.640957433e+02 3.562601758e+02 3.060528697e+02 0.78 2.408784395e+02 3.242696664e+02 2.788685067e+02 0.80 2.199210240e+02 2.954768829e+02 2.543685508e+02 0.82 2.009726433e+02 2.695196372e+02 2.322515006e+02 0.84 1.838145951e+02 2.460823621e+02 2.122544508e+02 0.86 1.682556105e+02 2.248893297e+02 1.941475080e+02 0.88 1.541277387e+02 2.056989701e+02 1.777291044e+02 0.90 1.412830407e+02 1.882990944e+02 1.628220544e+02 0.92 1.295908674e+02 1.725028637e+02 1.492702229e+02 0.94 1.189355539e+02 1.581453765e+02 1.369357028e+02 0.96 1.092144598e+02 1.450807695e+02 1.256964156e+02 0.98 1.003362969e+02 1.331797463e+02 1.154440639e+02 1.00 9.221970158e+01 1.223274602e+02 1.060823756e+02 1.02 8.481893089e+01 1.123154910e+02 9.740815746e+01 1.04 7.808764213e+01 1.029835154e+02 8.926957532e+01 1.06 7.195681322e+01 9.429848474e+01 8.165328163e+01 1.08 6.636530211e+01 8.622737704e+01 7.454331682e+01 1.10 6.125887139e+01 7.873743644e+01 6.792161693e+01 1.12 5.658934319e+01 7.179637643e+01 6.176847608e+01 1.14 5.231386480e+01 6.537255434e+01 5.606296729e+01 1.16 4.839426982e+01 5.943511867e+01 5.078332108e+01 1.18 4.479652137e+01 5.395413118e+01 4.590726163e+01 1.20 4.149022626e+01 4.890066580e+01 4.141230173e+01 1.22 3.844820598e+01 4.424688623e+01 3.727599788e+01 1.24 3.564611347e+01 3.996610426e+01 3.347616768e+01 1.26 3.306210667e+01 3.603282086e+01 2.999107198e+01 1.28 3.067656634e+01 3.242275176e+01 2.679956446e+01 1.30 2.847184819e+01 2.911283953e+01 2.388121150e+01 1.32 2.643206498e+01 2.608125371e+01 2.121638521e+01 1.34 2.454289461e+01 2.330738080e+01 1.878633265e+01 1.36 2.279141091e+01 2.077180541e+01 1.657322391e+01 1.38 2.116593430e+01 1.845628421e+01 1.456018191e+01 1.40 1.965589975e+01 1.634371375e+01 1.273129647e+01 1.42 1.825173998e+01 1.441809340e+01 1.107162493e+01 1.44 1.694478191e+01 1.266448460e+01 9.567181704e+00 1.46 1.572715481e+01 1.106896702e+01 8.204918684e+00 1.48 1.459170881e+01 9.618592854e+00 6.972698253e+00 1.50 1.353194231e+01 8.301339710e+00 5.859260619e+00 1.52 1.254193741e+01 7.106062814e+00 4.854186818e+00 1.54 1.161630244e+01 6.022447116e+00 3.947858628e+00 1.56 1.075012053e+01 5.040959708e+00 3.131416450e+00 1.58 9.938903797e+00 4.152802973e+00 2.396716067e+00 1.60 9.178552319e+00 3.349868782e+00 1.736285016e+00 1.62 8.465317408e+00 2.624694001e+00 1.143279210e+00 1.64 7.795768704e+00 1.970417523e+00 6.114403064e-01 1.66 7.166764647e+00 1.380738970e+00 1.350542213e-01 1.68 6.575425952e+00 8.498791939e-01 -2.910888914e-01 1.70 6.019111756e+00 3.725426598e-01 -6.717329731e-01 1.72 5.495398150e+00 -5.611825893e-02 -1.011192536e+00 1.74 5.002058828e+00 -4.405370339e-01 -1.313387176e+00 1.76 4.537047626e+00 -7.847647969e-01 -1.581874063e+00 1.78 4.098482759e+00 -1.092500236e+00 -1.819878381e+00 1.80 3.684632561e+00 -1.367117612e+00 -2.030321746e+00 1.82 3.293902572e+00 -1.611692941e+00 -2.215848616e+00 1.84 2.924823847e+00 -1.829028411e+00 -2.378850766e+00 1.86 2.576042336e+00 -2.021675098e+00 -2.521489897e+00 1.88 2.246309244e+00 -2.191954053e+00 -2.645718451e+00 1.90 1.934472254e+00 -2.341975843e+00 -2.753298734e+00 1.92 1.639467546e+00 -2.473658621e+00 -2.845820437e+00 1.94 1.360312510e+00 -2.588744809e+00 -2.924716648e+00 1.96 1.096099098e+00 -2.688816481e+00 -2.991278452e+00 1.98 8.459877445e-01 -2.775309515e+00 -3.046668220e+00 2.00 6.092018058e-01 -2.849526599e+00 -3.091931676e+00 2.02 3.850224605e-01 -2.912467384e+00 -3.128008824e+00 2.04 1.727840310e-01 -2.963869754e+00 -3.155743833e+00 2.06 -2.813031390e-02 -3.003752187e+00 -3.175893949e+00 2.08 -2.182925139e-01 -3.032833079e+00 -3.189137511e+00 2.10 -3.982332589e-01 -3.052281205e+00 -3.196081155e+00 2.12 -5.684453474e-01 -3.063514177e+00 -3.198870505e+00 2.14 -7.293867873e-01 -3.068039600e+00 -3.199472785e+00 2.16 -8.814836609e-01 -3.067333887e+00 -3.198120061e+00 2.18 -1.025132775e+00 -3.062753958e+00 -3.194982919e+00 2.20 -1.160704116e+00 -3.055477344e+00 -3.190186273e+00 2.22 -1.288543122e+00 -3.046466447e+00 -3.183822572e+00 2.24 -1.408972788e+00 -3.036453016e+00 -3.175962642e+00 2.26 -1.522295626e+00 -3.025939135e+00 -3.166664424e+00 2.28 -1.628795469e+00 -3.015211324e+00 -3.155979820e+00 2.30 -1.728739159e+00 -3.004364587e+00 -3.143959880e+00 2.32 -1.822378101e+00 -2.993333534e+00 -3.130658538e+00 2.34 -1.909949705e+00 -2.981927983e+00 -3.116135077e+00 2.36 -1.991678727e+00 -2.969870674e+00 -3.100455536e+00 2.38 -2.067778500e+00 -2.956835055e+00 -3.083693207e+00 2.40 -2.138451962e+00 -2.942481329e+00 -3.065928400e+00 2.42 -2.201504756e+00 -2.926489224e+00 -3.047247619e+00 2.44 -2.255327570e+00 -2.908586244e+00 -3.027742293e+00 2.46 -2.300944376e+00 -2.888570402e+00 -3.007507186e+00 2.48 -2.339307378e+00 -2.866326715e+00 -2.986638601e+00 2.50 -2.371293848e+00 -2.841837011e+00 -2.965232495e+00 2.52 -2.397704655e+00 -2.815182879e+00 -2.943382576e+00 2.54 -2.419264375e+00 -2.786541829e+00 -2.921178486e+00 2.56 -2.436622715e+00 -2.756177050e+00 -2.898704128e+00 2.58 -2.450357039e+00 -2.724421374e+00 -2.876036194e+00 2.60 -2.460975780e+00 -2.691656350e+00 -2.853242953e+00 2.62 -2.468922546e+00 -2.658287611e+00 -2.830383322e+00 2.64 -2.474580732e+00 -2.624717951e+00 -2.807506254e+00 2.66 -2.478278480e+00 -2.591319840e+00 -2.784650443e+00 2.68 -2.480293832e+00 -2.558409345e+00 -2.761844365e+00 2.70 -2.480859949e+00 -2.526223710e+00 -2.739106633e+00 2.72 -2.480170263e+00 -2.494905112e+00 -2.716446638e+00 2.74 -2.478383472e+00 -2.464493383e+00 -2.693865464e+00 2.76 -2.475628283e+00 -2.434930754e+00 -2.671357013e+00 2.78 -2.472007827e+00 -2.406081952e+00 -2.648909284e+00 2.80 -2.467603690e+00 -2.377773240e+00 -2.626505760e+00 2.82 -2.462479525e+00 -2.349849977e+00 -2.604126791e+00 2.84 -2.456684199e+00 -2.322201712e+00 -2.581750909e+00 2.86 -2.450254485e+00 -2.294743412e+00 -2.559355964e+00 2.88 -2.443217282e+00 -2.267410117e+00 -2.536919960e+00 2.90 -2.435591394e+00 -2.240154341e+00 -2.514421475e+00 2.92 -2.427388898e+00 -2.212943682e+00 -2.491839527e+00 2.94 -2.418616152e+00 -2.185758619e+00 -2.469152734e+00 2.96 -2.409274496e+00 -2.158590502e+00 -2.446337607e+00 2.98 -2.399360745e+00 -2.131439714e+00 -2.423365816e+00 3.00 -2.388867552e+00 -2.104313999e+00 -2.400200227e+00 3.02 -2.377783757e+00 -2.077226954e+00 -2.376791043e+00 3.04 -2.366094852e+00 -2.050196665e+00 -2.353086370e+00 3.06 -2.353783694e+00 -2.023244493e+00 -2.329045537e+00 3.08 -2.340831626e+00 -1.996393990e+00 -2.304639278e+00 3.10 -2.327220184e+00 -1.969669941e+00 -2.279848577e+00 3.12 -2.312933559e+00 -1.943097528e+00 -2.254663582e+00 3.14 -2.297962041e+00 -1.916701611e+00 -2.229082587e+00 3.16 -2.282306634e+00 -1.890506094e+00 -2.203111073e+00 3.18 -2.265985100e+00 -1.864533420e+00 -2.176760811e+00 3.20 -2.249039661e+00 -1.838804126e+00 -2.150049024e+00 3.22 -2.231544043e+00 -1.813336502e+00 -2.122997602e+00 3.24 -2.213585097e+00 -1.788146329e+00 -2.095632378e+00 3.26 -2.195239190e+00 -1.763246668e+00 -2.067982443e+00 3.28 -2.176571112e+00 -1.738647737e+00 -2.040079528e+00 3.30 -2.157635296e+00 -1.714356846e+00 -2.011957420e+00 3.32 -2.138476962e+00 -1.690378374e+00 -1.983651430e+00 3.34 -2.119133170e+00 -1.666713803e+00 -1.955197907e+00 3.36 -2.099633805e+00 -1.643361791e+00 -1.926633790e+00 3.38 -2.080002491e+00 -1.620318295e+00 -1.897996200e+00 3.40 -2.060257426e+00 -1.597576718e+00 -1.869322083e+00 3.42 -2.040412163e+00 -1.575128086e+00 -1.840647865e+00 3.44 -2.020476310e+00 -1.552961252e+00 -1.812009166e+00 3.46 -2.000456194e+00 -1.531063124e+00 -1.783440544e+00 3.48 -1.980355437e+00 -1.509418897e+00 -1.754975258e+00 3.50 -1.960175509e+00 -1.488012317e+00 -1.726645065e+00 3.52 -1.939916196e+00 -1.466825937e+00 -1.698480055e+00 3.54 -1.919576055e+00 -1.445841391e+00 -1.670508511e+00 3.56 -1.899152779e+00 -1.425039662e+00 -1.642756785e+00 3.58 -1.878643561e+00 -1.404401336e+00 -1.615249206e+00 3.60 -1.858045392e+00 -1.383906875e+00 -1.588008009e+00 3.62 -1.837355315e+00 -1.363536886e+00 -1.561053282e+00 3.64 -1.816570655e+00 -1.343272411e+00 -1.534402937e+00 3.66 -1.795689219e+00 -1.323095070e+00 -1.508072697e+00 3.68 -1.774709447e+00 -1.302987294e+00 -1.482076103e+00 3.70 -1.753630546e+00 -1.282932679e+00 -1.456424531e+00 3.72 -1.732452585e+00 -1.262916054e+00 -1.431127243e+00 3.74 -1.711176577e+00 -1.242923523e+00 -1.406191418e+00 3.76 -1.689804528e+00 -1.222943048e+00 -1.381622193e+00 3.78 -1.668339465e+00 -1.202964047e+00 -1.357422751e+00 3.80 -1.646785454e+00 -1.182977840e+00 -1.333594453e+00 3.82 -1.625147585e+00 -1.162977829e+00 -1.310136910e+00 3.84 -1.603431945e+00 -1.142958961e+00 -1.287047928e+00 3.86 -1.581645583e+00 -1.122918847e+00 -1.264323813e+00 3.88 -1.559796454e+00 -1.102856268e+00 -1.241959542e+00 3.90 -1.537893368e+00 -1.082773047e+00 -1.219948433e+00 3.92 -1.515945951e+00 -1.062671830e+00 -1.198282872e+00 3.94 -1.493964479e+00 -1.042558384e+00 -1.176954032e+00 3.96 -1.471959787e+00 -1.022439261e+00 -1.155951913e+00 3.98 -1.449943300e+00 -1.002323308e+00 -1.135266162e+00 4.00 -1.427926943e+00 -9.822214486e-01 -1.114884892e+00 4.02 -1.405922703e+00 -9.621442922e-01 -1.094796672e+00 4.04 -1.383943004e+00 -9.421066540e-01 -1.074988283e+00 4.06 -1.362000427e+00 -9.221214679e-01 -1.055447663e+00 4.08 -1.340107162e+00 -9.022037468e-01 -1.036160847e+00 4.10 -1.318276045e+00 -8.823717134e-01 -1.017115366e+00 4.12 -1.296518771e+00 -8.626389537e-01 -9.982975362e-01 4.14 -1.274847825e+00 -8.430224504e-01 -9.796939127e-01 4.16 -1.253274155e+00 -8.235424029e-01 -9.612930023e-01 4.18 -1.231809589e+00 -8.042116919e-01 -9.430799648e-01 4.20 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