# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2008--Sa-I-Lee-B--Fe-Nb # implementation = 2008--Sa-I--Fe-Nb--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 Fe Fe Fe Nb Nb Nb 0.02 1.093458968e+03 7.760972551e+02 7.973591145e+01 0.04 1.028796904e+03 7.353812562e+02 7.545956234e+01 0.06 9.682423750e+02 6.967890323e+02 7.123656649e+01 0.08 9.114399492e+02 6.601916796e+02 6.709314327e+01 0.10 8.580843707e+02 6.254721057e+02 6.304904022e+01 0.12 8.079109096e+02 5.925233241e+02 5.911880361e+01 0.14 7.606877392e+02 5.612470553e+02 5.531281243e+01 0.16 7.162099150e+02 5.315525767e+02 5.163811803e+01 0.18 6.742946143e+02 5.033557729e+02 4.809912559e+01 0.20 6.347773648e+02 4.765783484e+02 4.469814643e+01 0.22 5.975090558e+02 4.511471720e+02 4.143584480e+01 0.24 5.623535579e+02 4.269937279e+02 3.831159917e+01 0.26 5.291858267e+02 4.040536545e+02 3.532379331e+01 0.28 4.978903806e+02 3.822663523e+02 3.247005098e+01 0.30 4.683600773e+02 3.615746519e+02 2.974742414e+01 0.32 4.404951207e+02 3.419245275e+02 2.715254393e+01 0.34 4.142022511e+02 3.232648501e+02 2.468174120e+01 0.36 3.893940788e+02 3.055471727e+02 2.233114246e+01 0.38 3.659885301e+02 2.887255420e+02 2.009674598e+01 0.40 3.439083829e+02 2.727563315e+02 1.797448181e+01 0.42 3.230808721e+02 2.575980937e+02 1.596025888e+01 0.44 3.034373514e+02 2.432114273e+02 1.405000158e+01 0.46 2.849129996e+02 2.295588574e+02 1.223967814e+01 0.48 2.674465627e+02 2.166047262e+02 1.052532208e+01 0.50 2.509801247e+02 2.043150940e+02 8.903048470e+00 0.52 2.354589026e+02 1.926576475e+02 7.369065753e+00 0.54 2.208310605e+02 1.816016150e+02 5.919684274e+00 0.56 2.070475400e+02 1.711176883e+02 4.551322018e+00 0.58 1.940619039e+02 1.611779494e+02 3.260508253e+00 0.60 1.818301926e+02 1.517558021e+02 2.043885495e+00 0.62 1.703107893e+02 1.428259078e+02 8.982101338e-01 0.64 1.594642947e+02 1.343641250e+02 -1.796479075e-01 0.66 1.492534100e+02 1.263474523e+02 -1.192706354e+00 0.68 1.396428254e+02 1.187539746e+02 -2.143872287e+00 0.70 1.305991169e+02 1.115628122e+02 -3.035944357e+00 0.72 1.220906472e+02 1.047540718e+02 -3.871615261e+00 0.74 1.140874730e+02 9.830880153e+01 -4.653474505e+00 0.76 1.065612569e+02 9.220894626e+01 -5.384011269e+00 0.78 9.948518391e+01 8.643730672e+01 -6.065617417e+00 0.80 9.283388212e+01 8.097749969e+01 -6.700590518e+00 0.82 8.658334795e+01 7.581392030e+01 -7.291136914e+00 0.84 8.071087479e+01 7.093170614e+01 -7.839374762e+00 0.86 7.519498539e+01 6.631670301e+01 -8.347337042e+00 0.88 7.001536776e+01 6.195543219e+01 -8.816974540e+00 0.90 6.515281418e+01 5.783505930e+01 -9.250158736e+00 0.92 6.058916351e+01 5.394336458e+01 -9.648684673e+00 0.94 5.630724618e+01 5.026871439e+01 -1.001427370e+01 0.96 5.229083219e+01 4.680003420e+01 -1.034857620e+01 0.98 4.852458157e+01 4.352678267e+01 -1.065317417e+01 1.00 4.499399753e+01 4.043892695e+01 -1.092958378e+01 1.02 4.168538186e+01 3.752691907e+01 -1.117925785e+01 1.04 3.858579268e+01 3.478167345e+01 -1.140358816e+01 1.06 3.568300429e+01 3.219454539e+01 -1.160390783e+01 1.08 3.296546918e+01 2.975731050e+01 -1.178149350e+01 1.10 3.042228187e+01 2.746214517e+01 -1.193756746e+01 1.12 2.804314466e+01 2.530160779e+01 -1.207329977e+01 1.14 2.581833519e+01 2.326862090e+01 -1.218981020e+01 1.16 2.373867554e+01 2.135645415e+01 -1.228817022e+01 1.18 2.179550313e+01 1.955870803e+01 -1.236940482e+01 1.20 1.998064291e+01 1.786929826e+01 -1.243449433e+01 1.22 1.828638111e+01 1.628244105e+01 -1.248437612e+01 1.24 1.670544039e+01 1.479263886e+01 -1.251994630e+01 1.26 1.523095615e+01 1.339466692e+01 -1.254206133e+01 1.28 1.385645421e+01 1.208356035e+01 -1.255153954e+01 1.30 1.257582957e+01 1.085460182e+01 -1.254916265e+01 1.32 1.138332633e+01 9.703309825e+00 -1.253567721e+01 1.34 1.027351860e+01 8.625427487e+00 -1.251179597e+01 1.36 9.241292500e+00 7.616911861e+00 -1.247819924e+01 1.38 8.281829042e+00 6.673923735e+00 -1.243553617e+01 1.40 7.390587934e+00 5.792817917e+00 -1.238442597e+01 1.42 6.563292230e+00 4.970133947e+00 -1.232545913e+01 1.44 5.795913815e+00 4.202587263e+00 -1.225919855e+01 1.46 5.084659634e+00 3.487060761e+00 -1.218618068e+01 1.48 4.425958663e+00 2.820596756e+00 -1.210691654e+01 1.50 3.816449582e+00 2.200389319e+00 -1.202189277e+01 1.52 3.252969080e+00 1.623776964e+00 -1.193157261e+01 1.54 2.732540820e+00 1.088235695e+00 -1.183639687e+01 1.56 2.252364954e+00 5.913723620e-01 -1.173678478e+01 1.58 1.809808243e+00 1.309183501e-01 -1.163313495e+01 1.60 1.402394667e+00 -2.952764509e-01 -1.152582614e+01 1.62 1.027796576e+00 -6.892493699e-01 -1.141521811e+01 1.64 6.838262936e-01 -1.052930420e+00 -1.130165240e+01 1.66 3.684281873e-01 -1.388147486e+00 -1.118545302e+01 1.68 7.967116727e-02 -1.696631276e+00 -1.106692724e+01 1.70 -1.842584110e-01 -1.980020015e+00 -1.094636623e+01 1.72 -4.250634518e-01 -2.239863923e+00 -1.082404572e+01 1.74 -6.443424650e-01 -2.477629462e+00 -1.070022665e+01 1.76 -8.435955548e-01 -2.694703372e+00 -1.057515576e+01 1.78 -1.024230092e+00 -2.892396517e+00 -1.044906616e+01 1.80 -1.187566060e+00 -3.071947515e+00 -1.032217787e+01 1.82 -1.334841117e+00 -3.234526202e+00 -1.019469838e+01 1.84 -1.467215371e+00 -3.381236908e+00 -1.006682313e+01 1.86 -1.585775893e+00 -3.513121564e+00 -9.938735976e+00 1.88 -1.691540977e+00 -3.631162651e+00 -9.810609663e+00 1.90 -1.785464161e+00 -3.736285988e+00 -9.682606238e+00 1.92 -1.868438020e+00 -3.829363376e+00 -9.554877463e+00 1.94 -1.941297753e+00 -3.911215100e+00 -9.427565202e+00 1.96 -2.004824559e+00 -3.982612302e+00 -9.300801778e+00 1.98 -2.059748820e+00 -4.044279227e+00 -9.174710316e+00 2.00 -2.106753111e+00 -4.096895351e+00 -9.049405058e+00 2.02 -2.146475023e+00 -4.141097402e+00 -8.924991665e+00 2.04 -2.179509840e+00 -4.177481287e+00 -8.801567490e+00 2.06 -2.206413038e+00 -4.206603928e+00 -8.679221834e+00 2.08 -2.227702661e+00 -4.228985014e+00 -8.558036179e+00 2.10 -2.243861538e+00 -4.245108697e+00 -8.438084405e+00 2.12 -2.255339376e+00 -4.255425228e+00 -8.319432983e+00 2.14 -2.262554726e+00 -4.260352552e+00 -8.202141150e+00 2.16 -2.265896828e+00 -4.260277877e+00 -8.086261061e+00 2.18 -2.265727344e+00 -4.255559239e+00 -7.971837932e+00 2.20 -2.262381982e+00 -4.246527052e+00 -7.858910156e+00 2.22 -2.256172022e+00 -4.233485695e+00 -7.747509403e+00 2.24 -2.247385734e+00 -4.216715120e+00 -7.637660712e+00 2.26 -2.236289719e+00 -4.196472505e+00 -7.529382557e+00 2.28 -2.223130152e+00 -4.172993967e+00 -7.422686912e+00 2.30 -2.208133946e+00 -4.146496322e+00 -7.317579299e+00 2.32 -2.191509839e+00 -4.117178925e+00 -7.214058830e+00 2.34 -2.173449408e+00 -4.085225544e+00 -7.112118244e+00 2.36 -2.154128015e+00 -4.050806296e+00 -7.011743946e+00 2.38 -2.133705685e+00 -4.014079590e+00 -6.912916048e+00 2.40 -2.112327935e+00 -3.975194075e+00 -6.815608421e+00 2.42 -2.090126539e+00 -3.934290531e+00 -6.719788759e+00 2.44 -2.067220254e+00 -3.891503687e+00 -6.625418668e+00 2.46 -2.043715496e+00 -3.846963884e+00 -6.532453786e+00 2.48 -2.019706990e+00 -3.800798567e+00 -6.440843936e+00 2.50 -1.995278380e+00 -3.753133532e+00 -6.350533333e+00 2.52 -1.970502830e+00 -3.704093902e+00 -6.261460843e+00 2.54 -1.945443598e+00 -3.653804792e+00 -6.173560308e+00 2.56 -1.920154617e+00 -3.602391655e+00 -6.086760955e+00 2.58 -1.894681067e+00 -3.549980301e+00 -6.000987879e+00 2.60 -1.869059969e+00 -3.496696617e+00 -5.916162633e+00 2.62 -1.843320796e+00 -3.442666008e+00 -5.832203904e+00 2.64 -1.817486102e+00 -3.388012633e+00 -5.749028311e+00 2.66 -1.791572206e+00 -3.332858474e+00 -5.666551291e+00 2.68 -1.765589897e+00 -3.277322321e+00 -5.584688103e+00 2.70 -1.739545194e+00 -3.221518745e+00 -5.503354916e+00 2.72 -1.713440151e+00 -3.165557115e+00 -5.422469987e+00 2.74 -1.687273700e+00 -3.109540728e+00 -5.341954894e+00 2.76 -1.661042530e+00 -3.053566091e+00 -5.261735813e+00 2.78 -1.634741998e+00 -2.997722389e+00 -5.181744796e+00 2.80 -1.608367038e+00 -2.942091158e+00 -5.101921020e+00 2.82 -1.581913072e+00 -2.886746157e+00 -5.022211967e+00 2.84 -1.555376873e+00 -2.831753437e+00 -4.942574480e+00 2.86 -1.528757376e+00 -2.777171572e+00 -4.862975673e+00 2.88 -1.502056394e+00 -2.723052036e+00 -4.783393626e+00 2.90 -1.475279210e+00 -2.669439676e+00 -4.703817852e+00 2.92 -1.448435033e+00 -2.616373259e+00 -4.624249490e+00 2.94 -1.421537276e+00 -2.563886044e+00 -4.544701215e+00 2.96 -1.394603656e+00 -2.512006371e+00 -4.465196848e+00 2.98 -1.367656104e+00 -2.460758214e+00 -4.385770682e+00 3.00 -1.340720481e+00 -2.410161709e+00 -4.306466528e+00 3.02 -1.313826135e+00 -2.360233624e+00 -4.227336534e+00 3.04 -1.287005290e+00 -2.310987778e+00 -4.148439800e+00 3.06 -1.260292329e+00 -2.262435407e+00 -4.069840860e+00 3.08 -1.233722991e+00 -2.214585472e+00 -3.991608068e+00 3.10 -1.207333529e+00 -2.167444926e+00 -3.913811982e+00 3.12 -1.181159871e+00 -2.121018939e+00 -3.836523772e+00 3.14 -1.155236824e+00 -2.075311093e+00 -3.759813730e+00 3.16 -1.129597366e+00 -2.030323545e+00 -3.683749932e+00 3.18 -1.104272030e+00 -1.986057177e+00 -3.608397072e+00 3.20 -1.079288431e+00 -1.942511722e+00 -3.533815517e+00 3.22 -1.054670926e+00 -1.899685882e+00 -3.460060584e+00 3.24 -1.030440414e+00 -1.857577430e+00 -3.387182052e+00 3.26 -1.006614275e+00 -1.816183307e+00 -3.315223883e+00 3.28 -9.832064244e-01 -1.775499706e+00 -3.244224162e+00 3.30 -9.602274778e-01 -1.735522153e+00 -3.174215201e+00 3.32 -9.376849901e-01 -1.696245577e+00 -3.105223796e+00 3.34 -9.155837551e-01 -1.657664373e+00 -3.037271589e+00 3.36 -8.939261376e-01 -1.619772458e+00 -2.970375514e+00 3.38 -8.727124190e-01 -1.582563325e+00 -2.904548279e+00 3.40 -8.519411361e-01 -1.546030084e+00 -2.839798871e+00 3.42 -8.316094004e-01 -1.510165500e+00 -2.776133041e+00 3.44 -8.117131863e-01 -1.474962023e+00 -2.713553766e+00 3.46 -7.922475831e-01 -1.440411819e+00 -2.652061669e+00 3.48 -7.732070070e-01 -1.406506787e+00 -2.591655387e+00 3.50 -7.545853759e-01 -1.373238573e+00 -2.532331884e+00 3.52 -7.363762472e-01 -1.340598587e+00 -2.474086717e+00 3.54 -7.185729259e-01 -1.308578001e+00 -2.416914256e+00 3.56 -7.011685460e-01 -1.277167757e+00 -2.360807852e+00 3.58 -6.841561310e-01 -1.246358561e+00 -2.305759986e+00 3.60 -6.675286391e-01 -1.216140878e+00 -2.251762375e+00 3.62 -6.512789963e-01 -1.186504917e+00 -2.198806070e+00 3.64 -6.354001208e-01 -1.157440620e+00 -2.146881525e+00 3.66 -6.198849416e-01 -1.128937640e+00 -2.095978662e+00 3.68 -6.047264132e-01 -1.100985310e+00 -2.046086925e+00 3.70 -5.899175273e-01 -1.073572619e+00 -1.997195327e+00 3.72 -5.754513226e-01 -1.046688165e+00 -1.949292494e+00 3.74 -5.613208929e-01 -1.020320110e+00 -1.902366702e+00 3.76 -5.475193947e-01 -9.944561180e-01 -1.856405916e+00 3.78 -5.340400532e-01 -9.690832808e-01 -1.811397820e+00 3.80 -5.208761681e-01 -9.441880253e-01 -1.767329856e+00 3.82 -5.080211184e-01 -9.197559968e-01 -1.724189244e+00 3.84 -4.954683668e-01 -8.957719127e-01 -1.681963021e+00 3.86 -4.832114632e-01 -8.722193768e-01 -1.640638060e+00 3.88 -4.712440482e-01 -8.490806421e-01 -1.600201095e+00 3.90 -4.595598559e-01 -8.263363079e-01 -1.560638751e+00 3.92 -4.469731656e-01 -8.019007831e-01 -1.518122671e+00 3.94 -4.187078978e-01 -7.499592077e-01 -1.424724677e+00 3.96 -3.384588700e-01 -6.070183687e-01 -1.160807675e+00 3.98 -1.712173698e-01 -3.098540489e-01 -6.005508201e-01 4.00 -1.515144828e-27 -2.968922594e-27 -6.143263314e-27 4.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.18 0.000000000e+00 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