# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 1996--Farkas-D-Jones-C--Nb-Ti-Al # implementation = 1996--Farkas-D--Nb-Ti-Al--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 2022-05-24 r Al Al Al Nb Al Ti Nb Nb Nb Ti Ti Ti 0.02 4.759912818e+06 -8.687321362e+42 -3.272423305e+17 1.155486826e+44 -8.430574627e+39 -6.351418975e+14 0.04 4.472027629e+06 -3.270379597e+11 -2.649220016e+17 2.563691674e+12 1.761842443e+18 -5.141848933e+14 0.06 4.195869386e+06 -2.862453334e+10 -2.133775169e+17 2.243912146e+11 1.419050216e+18 -4.141426347e+14 0.08 3.931194098e+06 -5.094612337e+09 -1.709427383e+17 3.993720468e+10 1.136841111e+18 -3.317813286e+14 0.10 3.677757775e+06 -1.335531814e+09 -1.361773061e+17 1.046930533e+10 9.056363659e+17 -2.643053923e+14 0.12 3.435316427e+06 -4.472741055e+08 -1.078405544e+17 3.506147618e+09 7.171850483e+17 -2.093068284e+14 0.14 3.203626064e+06 -1.773814589e+08 -8.486789592e+16 1.390431293e+09 5.644072066e+17 -1.647193880e+14 0.16 2.982442695e+06 1.033728912e+10 -6.634949413e+16 -1.406255821e+08 4.412520453e+17 -1.287771772e+14 0.18 2.771522331e+06 5.099058765e+09 -5.151105357e+16 -6.936616453e+07 3.425701739e+17 -9.997737220e+13 0.20 2.570620982e+06 2.709831330e+09 -3.969656649e+16 -3.686377921e+07 2.639988652e+17 -7.704673321e+13 0.22 2.379494656e+06 1.529612492e+09 -3.035286217e+16 -2.080840613e+07 2.018593011e+17 -5.891161579e+13 0.24 2.197899365e+06 9.074928255e+08 -2.301581410e+16 -1.234525717e+07 1.530648452e+17 -4.467120066e+13 0.26 2.025591117e+06 5.613845005e+08 -1.729806778e+16 -7.636889074e+06 1.150394270e+17 -3.357367474e+13 0.28 1.862325924e+06 3.598632259e+08 -1.287815996e+16 -4.895442867e+06 8.564518083e+16 -2.499511269e+13 0.30 1.707859793e+06 2.378684786e+08 -9.490907411e+15 -3.235853537e+06 6.311852654e+16 -1.842082260e+13 0.32 1.561948737e+06 1.614863351e+08 -6.918950883e+15 -2.196765628e+06 4.601393376e+16 -1.342893373e+13 0.34 1.424348763e+06 1.122336850e+08 -4.985346874e+15 -1.526740108e+06 3.315465375e+16 -9.676017915e+12 0.36 1.294815883e+06 7.963976347e+07 -3.547106677e+15 -1.083335634e+06 2.358975146e+16 -6.884549572e+12 0.38 1.173106106e+06 5.756741415e+07 -2.489588893e+15 -7.830640521e+05 1.655681336e+16 -4.832022172e+12 0.40 1.058975442e+06 4.230895343e+07 -1.721657965e+15 -5.754870665e+05 1.144974967e+16 -3.341551473e+12 0.42 9.521799006e+05 3.156363840e+07 -1.171527458e+15 -4.293060075e+05 7.791150385e+15 -2.273807786e+12 0.44 8.524754918e+05 2.386874173e+07 -7.832128070e+14 -3.246223327e+05 5.208694618e+15 -1.520131139e+12 0.46 7.596182254e+05 1.827375938e+07 -5.135239586e+14 -2.485056406e+05 3.415150334e+15 -9.966943170e+11 0.48 6.733641113e+05 1.414870283e+07 -3.295338385e+14 -1.923857327e+05 2.191538641e+15 -6.395894386e+11 0.50 5.934691593e+05 1.106845289e+07 -2.064638707e+14 -1.504793947e+05 1.373071588e+15 -4.007239733e+11 0.52 5.196893804e+05 8.741275599e+06 -1.259328066e+14 -1.188179477e+05 8.375061365e+14 -2.444219092e+11 0.54 4.517807893e+05 6.963954918e+06 -7.451995516e+13 -9.463688548e+04 4.955890481e+14 -1.446351398e+11 0.56 3.894994020e+05 5.592935737e+06 -4.259850182e+13 -7.598331238e+04 2.832979559e+14 -8.267906126e+10 0.58 3.326012341e+05 4.525465599e+06 -2.339897108e+13 -6.145940051e+04 1.556130004e+14 -4.541485544e+10 0.60 2.808423016e+05 3.687128304e+06 -1.226703321e+13 -5.005280041e+04 8.158093098e+13 -2.380897272e+10 0.62 2.339786204e+05 3.023407650e+06 -6.083770908e+12 -4.102187672e+04 4.045963570e+13 -1.180793264e+10 0.64 1.917662061e+05 2.493951417e+06 -2.820211635e+12 -3.381767684e+04 1.875559375e+13 -5.473719453e+09 0.66 1.539610748e+05 2.068602060e+06 -1.201394005e+12 -2.802993371e+04 7.989775557e+12 -2.331771284e+09 0.68 1.203192422e+05 1.724613169e+06 -4.584723911e+11 -2.334919930e+04 3.049034317e+12 -8.898421234e+08 0.70 9.059672420e+04 1.444673756e+06 -1.503731121e+11 -1.953996752e+04 1.000044506e+12 -2.918557769e+08 0.72 6.454953658e+04 1.215512772e+06 -3.929763555e+10 -1.642169055e+04 2.613458579e+11 -7.627108655e+07 0.74 4.193369521e+04 1.026872635e+06 -6.923650339e+09 -1.385481494e+04 4.604523304e+10 -1.343729068e+07 0.76 2.250521593e+04 8.707659628e+05 -4.833551405e+08 -1.173067042e+04 3.214556050e+09 -9.378264086e+05 0.78 6.302542237e+03 7.409302587e+05 5.435882459e+03 -9.964139064e+03 5.025879720e+02 4.826884148e+00 0.80 5.255185685e+02 6.323863705e+05 4.887828112e+03 -8.488046856e+03 4.381622487e+02 1.136379560e+01 0.82 1.164391326e+02 5.412759194e+05 4.456986931e+03 -7.249093924e+03 3.886266494e+02 2.162171164e+01 0.84 1.253790447e+02 4.644719726e+05 4.746705002e+03 -6.204744327e+03 3.436943060e+02 2.644900943e+01 0.86 1.279725297e+02 3.994640323e+05 4.598213793e+03 -5.320848722e+03 3.025620373e+02 2.720912593e+01 0.88 1.259509536e+02 3.442265906e+05 3.821636153e+03 -4.569855654e+03 2.655308751e+02 2.567161720e+01 0.90 1.212190597e+02 2.971172235e+05 3.078898562e+03 -3.929425145e+03 2.331945439e+02 2.357510179e+01 0.92 1.154911638e+02 2.567965061e+05 2.531147617e+03 -3.381339053e+03 2.053359367e+02 2.160103988e+01 0.94 1.095666629e+02 2.221698206e+05 2.120416894e+03 -2.910709090e+03 1.812537341e+02 1.975047176e+01 0.96 1.037871799e+02 1.923359912e+05 1.801406945e+03 -2.505277675e+03 1.603611261e+02 1.801514817e+01 0.98 9.819693339e+01 1.665521547e+05 1.540628474e+03 -2.154939908e+03 1.421735725e+02 1.638547215e+01 1.00 9.277409348e+01 1.442012932e+05 1.313994826e+03 -1.851302153e+03 1.262877589e+02 1.485506448e+01 1.02 8.755126325e+01 1.247713697e+05 1.111005766e+03 -1.587398522e+03 1.123683856e+02 1.342062059e+01 1.04 8.257853330e+01 1.078340133e+05 9.300706533e+02 -1.357401106e+03 1.001342736e+02 1.207785624e+01 1.06 7.784355245e+01 9.303022956e+04 7.699313800e+02 -1.156425754e+03 8.934929419e+01 1.082124637e+01 1.08 7.333466940e+01 8.005842586e+04 6.293281081e+02 -9.803692114e+02 7.981455396e+01 9.643165668e+00 1.10 6.904127465e+01 6.866417749e+04 5.069973143e+02 -8.257699193e+02 7.136184924e+01 8.536039155e+00 1.12 6.495367497e+01 5.863181020e+04 4.016759746e+02 -6.896934841e+02 6.384820639e+01 7.493902449e+00 1.14 6.106297907e+01 4.977856232e+04 3.121009783e+02 -5.696532755e+02 5.715211445e+01 6.513428637e+00 1.16 5.736099251e+01 4.194858770e+04 2.370086004e+02 -4.635287995e+02 5.116964850e+01 5.591993256e+00 1.18 5.384012543e+01 3.500896260e+04 1.751347993e+02 -3.695114927e+02 4.581188269e+01 4.727380015e+00 1.20 5.049331041e+01 2.884585022e+04 1.252042050e+02 -2.860523738e+02 4.100239678e+01 3.917387513e+00 1.22 4.731393318e+01 2.336153283e+04 8.593685890e+01 -2.118218370e+02 3.667536382e+01 3.159415300e+00 1.24 4.429577531e+01 1.847184293e+04 5.606457154e+01 -1.456746027e+02 3.277387330e+01 2.451378287e+00 1.26 4.143296726e+01 1.410431424e+04 3.431832808e+01 -8.662456211e+01 2.924873311e+01 1.791719430e+00 1.28 3.871995413e+01 1.019610350e+04 1.942834429e+01 -3.381659064e+01 2.605711670e+01 1.178462841e+00 1.30 3.615147258e+01 6.692864669e+03 1.012434440e+01 1.348886014e+01 2.316182198e+01 6.088632980e-01 1.32 3.372253739e+01 3.591059017e+03 5.135024224e+00 5.139017300e+01 2.053081698e+01 8.028544894e-02 1.34 3.142844080e+01 1.618505284e+03 3.186572957e+00 4.589175430e+01 1.814561160e+01 -4.095752670e-01 1.36 2.926476370e+01 6.123078921e+02 3.006781028e+00 3.951954215e+01 1.598476241e+01 -8.622500181e-01 1.38 2.722740165e+01 1.631182938e+02 3.355652494e+00 3.387087327e+01 1.402413943e+01 -1.279108064e+00 1.40 2.530965627e+01 7.585368085e+00 3.635187598e+00 2.886085454e+01 1.224143460e+01 -1.661445787e+00 1.42 2.350053899e+01 -1.981615918e+01 3.835048856e+00 2.441522252e+01 1.061830359e+01 -2.010825555e+00 1.44 2.179494310e+01 -1.722697055e+01 3.965674792e+00 2.046892756e+01 9.139075757e+00 -2.330089825e+00 1.46 2.018815214e+01 -1.462781941e+01 4.036903863e+00 1.696499739e+01 7.794749080e+00 -2.622309874e+00 1.48 1.867559224e+01 -1.247001604e+01 4.055176142e+00 1.385329894e+01 6.573682829e+00 -2.890464418e+00 1.50 1.725283199e+01 -1.068767579e+01 4.023062652e+00 1.108976525e+01 5.460471002e+00 -3.136548576e+00 1.52 1.591558281e+01 -9.223976915e+00 3.947431134e+00 8.635557562e+00 4.442318764e+00 -3.361718166e+00 1.54 1.465969848e+01 -8.023506619e+00 3.834685611e+00 6.456546043e+00 3.511920073e+00 -3.567006240e+00 1.56 1.348117520e+01 -7.039327092e+00 3.690682876e+00 4.522480097e+00 2.663587384e+00 -3.753359460e+00 1.58 1.237615085e+01 -6.267100175e+00 3.520771086e+00 2.806708042e+00 1.891615740e+00 -3.921650928e+00 1.60 1.134090419e+01 -5.679306976e+00 3.329834793e+00 1.285606140e+00 1.190857297e+00 -4.072783871e+00 1.62 1.037185344e+01 -5.243665186e+00 3.122340758e+00 -6.174891806e-02 5.568446813e-01 -4.207935288e+00 1.64 9.465554723e+00 -4.931468567e+00 2.902382993e+00 -1.253887416e+00 -1.613109760e-02 -4.329241493e+00 1.66 8.618700237e+00 -4.721862886e+00 2.673677038e+00 -2.307250189e+00 -5.334655648e-01 -4.439368147e+00 1.68 7.828115709e+00 -4.594877643e+00 2.438649312e+00 -3.236488566e+00 -9.991126901e-01 -4.540918113e+00 1.70 7.090758326e+00 -4.530702050e+00 2.197740039e+00 -4.054587811e+00 -1.416367771e+00 -4.636185045e+00 1.72 6.403713531e+00 -4.511533013e+00 1.953104080e+00 -4.773136685e+00 -1.788991401e+00 -4.726527657e+00 1.74 5.764192564e+00 -4.521153289e+00 1.706743858e+00 -5.402446384e+00 -2.122487734e+00 -4.812580480e+00 1.76 5.169529285e+00 -4.552316216e+00 1.460437752e+00 -5.951721747e+00 -2.422251695e+00 -4.894058697e+00 1.78 4.617176937e+00 -4.603903490e+00 1.215825909e+00 -6.429180969e+00 -2.691740319e+00 -4.970258946e+00 1.80 4.104704857e+00 -4.667284571e+00 9.743881040e-01 -6.842170747e+00 -2.933293438e+00 -5.040340056e+00 1.82 3.629795667e+00 -4.735372399e+00 7.374456885e-01 -7.197255235e+00 -3.148976530e+00 -5.103654523e+00 1.84 3.190241192e+00 -4.802442457e+00 5.061837327e-01 -7.500314006e+00 -3.340731394e+00 -5.159666943e+00 1.86 2.783939891e+00 -4.863876512e+00 2.816706722e-01 -7.756623024e+00 -3.510966033e+00 -5.208476830e+00 1.88 2.408893110e+00 -4.915919377e+00 6.487946488e-02 -7.970906650e+00 -3.663480391e+00 -5.250696386e+00 1.90 2.063201862e+00 -4.957600124e+00 -1.432948676e-01 -8.147409797e+00 -3.802272359e+00 -5.286820048e+00 1.92 1.745063535e+00 -4.991304209e+00 -3.420074089e-01 -8.289950250e+00 -3.930494685e+00 -5.317309919e+00 1.94 1.452768929e+00 -5.016255589e+00 -5.304406767e-01 -8.401962554e+00 -4.049682132e+00 -5.342561125e+00 1.96 1.184698839e+00 -5.031976038e+00 -7.077751075e-01 -8.486531230e+00 -4.159939566e+00 -5.362848160e+00 1.98 9.393209093e-01 -5.038267548e+00 -8.737819421e-01 -8.546446786e+00 -4.260633136e+00 -5.378403037e+00 2.00 7.151868983e-01 -5.035113411e+00 -1.031807663e+00 -8.584222696e+00 -4.351178581e+00 -5.389433292e+00 2.02 5.109299821e-01 -5.022579538e+00 -1.182374790e+00 -8.602126654e+00 -4.431316613e+00 -5.396125879e+00 2.04 3.252647613e-01 -5.000753155e+00 -1.325387597e+00 -8.602217933e+00 -4.501724259e+00 -5.398652909e+00 2.06 1.567596097e-01 -4.969663062e+00 -1.460797964e+00 -8.586355022e+00 -4.563304398e+00 -5.397176487e+00 2.08 3.774439714e-03 -4.929220502e+00 -1.588599776e+00 -8.556219965e+00 -4.616843427e+00 -5.391862777e+00 2.10 -1.348069273e-01 -4.879125198e+00 -1.708824598e+00 -8.513342367e+00 -4.662975790e+00 -5.382875598e+00 2.12 -2.600110372e-01 -4.819578834e+00 -1.821537078e+00 -8.459113654e+00 -4.702200390e+00 -5.370339897e+00 2.14 -3.728038301e-01 -4.756763170e+00 -1.926831010e+00 -8.394795836e+00 -4.734954521e+00 -5.354336439e+00 2.16 -4.740939675e-01 -4.692496492e+00 -2.024823986e+00 -8.321534729e+00 -4.761632012e+00 -5.334924792e+00 2.18 -5.647354696e-01 -4.627154070e+00 -2.115655647e+00 -8.240383842e+00 -4.782599053e+00 -5.312147500e+00 2.20 -6.455303220e-01 -4.561058769e+00 -2.199483823e+00 -8.152299107e+00 -4.798199109e+00 -5.286032233e+00 2.22 -7.172309933e-01 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