# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2015--Eich-S-M-Beinke-D-Schmitz-G--Fe-Cr # implementation = 2015--Eich-S-M--Fe-Cr--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 Cr Cr Cr Fe Fe Fe 0.02 2.849590852e+02 2.003947230e+02 3.998554689e+05 0.04 2.664236251e+02 1.832598696e+02 1.681921621e+05 0.06 2.492981776e+02 1.675651824e+02 9.601369760e+04 0.08 2.334747061e+02 1.531979971e+02 6.246805330e+04 0.10 2.188527994e+02 1.400534890e+02 4.376973364e+04 0.12 2.053391913e+02 1.280341084e+02 3.217704850e+04 0.14 1.928473057e+02 1.170490544e+02 2.446671011e+04 0.16 1.812968280e+02 1.070141433e+02 1.907690955e+04 0.18 1.706133009e+02 9.785338454e+01 1.516733695e+04 0.20 1.607277419e+02 8.949630256e+01 1.224950842e+04 0.22 1.515762846e+02 8.187429638e+01 1.002201914e+04 0.24 1.430998390e+02 7.492638002e+01 8.289904525e+03 0.26 1.352437732e+02 6.859565826e+01 6.922150158e+03 0.28 1.279576122e+02 6.282962878e+01 5.827920864e+03 0.30 1.211947562e+02 5.757983672e+01 4.942583209e+03 0.32 1.149122143e+02 5.280159649e+01 4.219133802e+03 0.34 1.090703557e+02 4.845373068e+01 3.622750806e+03 0.36 1.036326742e+02 4.449832477e+01 3.127222344e+03 0.38 9.856556910e+01 4.090049711e+01 2.712542083e+03 0.40 9.383813844e+01 3.762818315e+01 2.363252734e+03 0.42 8.942198534e+01 3.465193330e+01 2.067281552e+03 0.44 8.529103683e+01 3.194472353e+01 1.815107113e+03 0.46 8.142137397e+01 2.948177826e+01 1.599153725e+03 0.48 7.779107294e+01 2.724040456e+01 1.413345171e+03 0.50 7.438005635e+01 2.519983733e+01 1.252771751e+03 0.52 7.116995435e+01 2.334109458e+01 1.113439092e+03 0.54 6.814397481e+01 2.164684238e+01 9.920767366e+02 0.56 6.528678220e+01 2.010126882e+01 8.859909349e+02 0.58 6.258438454e+01 1.868996651e+01 7.929504930e+02 0.60 6.002402811e+01 1.739982308e+01 7.110975610e+02 0.62 5.759409926e+01 1.621891908e+01 6.388774197e+02 0.64 5.528403307e+01 1.513643307e+01 5.749828496e+02 0.66 5.308422842e+01 1.414255313e+01 5.183097807e+02 0.68 5.098596895e+01 1.322839470e+01 4.679217282e+02 0.70 4.898134977e+01 1.238592412e+01 4.230211166e+02 0.72 4.706320933e+01 1.160788763e+01 3.829260379e+02 0.74 4.522506635e+01 1.088774542e+01 3.470513188e+02 0.76 4.346106131e+01 1.021961052e+01 3.148930276e+02 0.78 4.176590232e+01 9.598192086e+00 2.860157351e+02 0.80 4.013481505e+01 9.018742874e+00 2.600419980e+02 0.82 3.856349648e+01 8.477010691e+00 2.366436372e+02 0.84 3.704807214e+01 7.969193466e+00 2.155344783e+02 0.86 3.558505677e+01 7.491897796e+00 1.964642843e+02 0.88 3.417131795e+01 7.042100700e+00 1.792136658e+02 0.90 3.280404274e+01 6.617114398e+00 1.635897958e+02 0.92 3.148070690e+01 6.214553912e+00 1.494227895e+02 0.94 3.019904668e+01 5.832307295e+00 1.365626352e+02 0.96 2.895703294e+01 5.468508334e+00 1.248765838e+02 0.98 2.775284734e+01 5.121511527e+00 1.142469213e+02 1.00 2.658486067e+01 4.789869212e+00 1.045690640e+02 1.02 2.545161294e+01 4.472310667e+00 9.567345735e+01 1.04 2.435179524e+01 4.167723057e+00 8.742756807e+01 1.06 2.328423317e+01 3.875134086e+00 7.979222358e+01 1.08 2.224787178e+01 3.593696225e+00 7.272970969e+01 1.10 2.124176186e+01 3.322672401e+00 6.620382707e+01 1.12 2.026504745e+01 3.061423028e+00 6.017993048e+01 1.14 1.931695461e+01 2.809394279e+00 5.462495193e+01 1.16 1.839678112e+01 2.566107494e+00 4.950740946e+01 1.18 1.750388731e+01 2.331149633e+00 4.479740327e+01 1.20 1.663768770e+01 2.104164690e+00 4.046660098e+01 1.22 1.579764346e+01 1.884845977e+00 3.648821339e+01 1.24 1.498325576e+01 1.672929217e+00 3.283696222e+01 1.26 1.419405960e+01 1.468186362e+00 2.948904117e+01 1.28 1.342961852e+01 1.270420081e+00 2.642207159e+01 1.30 1.268951971e+01 1.079458846e+00 2.361505361e+01 1.32 1.197336970e+01 8.951525814e-01 2.104831402e+01 1.34 1.128079064e+01 7.173687974e-01 1.870345160e+01 1.36 1.061141681e+01 5.459891878e-01 1.656328075e+01 1.38 9.964891764e+00 3.809066292e-01 1.461177414e+01 1.40 9.340865639e+00 2.220225518e-01 1.283400495e+01 1.42 8.738992930e+00 6.924464291e-02 1.121608923e+01 1.44 8.158930493e+00 -7.751514968e-02 9.745128871e+00 1.46 7.600335840e+00 -2.183423448e-01 8.409155568e+00 1.48 7.062865671e+00 -3.533214125e-01 7.197076002e+00 1.50 6.546174627e+00 -4.825370402e-01 6.098618626e+00 1.52 6.049914245e+00 -6.060752045e-01 5.104282188e+00 1.54 5.573732080e+00 -7.240240657e-01 4.205286172e+00 1.56 5.117270999e+00 -8.364747064e-01 3.393523281e+00 1.58 4.680168606e+00 -9.435217267e-01 2.661514040e+00 1.60 4.262056811e+00 -1.045263713e+00 2.002363583e+00 1.62 3.862561498e+00 -1.141803589e+00 1.409720640e+00 1.64 3.481302312e+00 -1.233248867e+00 8.777387313e-01 1.66 3.117892533e+00 -1.319711798e+00 4.010395606e-01 1.68 2.771939035e+00 -1.401309440e+00 -2.532144343e-02 1.70 2.443042325e+00 -1.478163644e+00 -4.058874652e-01 1.72 2.130796649e+00 -1.550400964e+00 -7.448305877e-01 1.74 1.834790168e+00 -1.618152502e+00 -1.045980086e+00 1.76 1.554605179e+00 -1.681553686e+00 -1.312848806e+00 1.78 1.289818411e+00 -1.740743987e+00 -1.548657696e+00 1.80 1.040001350e+00 -1.795866572e+00 -1.756358585e+00 1.82 8.047206253e-01 -1.847067913e+00 -1.938655277e+00 1.84 5.835384310e-01 -1.894497328e+00 -2.098023052e+00 1.86 3.760129948e-01 -1.938306479e+00 -2.236726661e+00 1.88 1.816990786e-01 -1.978648815e+00 -2.356836887e+00 1.90 1.485188129e-04 -2.015678976e+00 -2.460245764e+00 1.92 -1.690892031e-01 -2.049552137e+00 -2.548680536e+00 1.94 -3.264663596e-01 -2.080423325e+00 -2.623716428e+00 1.96 -4.724363498e-01 -2.108446688e+00 -2.686788311e+00 1.98 -6.074530511e-01 -2.133774738e+00 -2.739201344e+00 2.00 -7.319701508e-01 -2.156557553e+00 -2.782140654e+00 2.02 -8.464404672e-01 -2.176941974e+00 -2.816680135e+00 2.04 -9.513152611e-01 -2.195070776e+00 -2.843790438e+00 2.06 -1.047043547e+00 -2.211081831e+00 -2.864979857e+00 2.08 -1.134071411e+00 -2.225107282e+00 -2.884381315e+00 2.10 -1.212841337e+00 -2.237272724e+00 -2.902206789e+00 2.12 -1.283791556e+00 -2.247696402e+00 -2.917972255e+00 2.14 -1.347355420e+00 -2.256488451e+00 -2.931182424e+00 2.16 -1.403960808e+00 -2.263750163e+00 -2.941329840e+00 2.18 -1.454029572e+00 -2.269573312e+00 -2.947894048e+00 2.20 -1.497977023e+00 -2.274039526e+00 -2.950340823e+00 2.22 -1.536211460e+00 -2.277219717e+00 -2.948341032e+00 2.24 -1.569133753e+00 -2.279173569e+00 -2.942428686e+00 2.26 -1.597136955e+00 -2.279949078e+00 -2.933341704e+00 2.28 -1.620605959e+00 -2.279582136e+00 -2.921801854e+00 2.30 -1.639917186e+00 -2.278096153e+00 -2.908514292e+00 2.32 -1.655438273e+00 -2.275501688e+00 -2.894041207e+00 2.34 -1.667527775e+00 -2.271796067e+00 -2.878423650e+00 2.36 -1.676534827e+00 -2.266962871e+00 -2.861558719e+00 2.38 -1.682798760e+00 -2.260934046e+00 -2.843324837e+00 2.40 -1.686648621e+00 -2.253532663e+00 -2.823580940e+00 2.42 -1.688434059e+00 -2.244595780e+00 -2.802205819e+00 2.44 -1.688622177e+00 -2.234129113e+00 -2.779225552e+00 2.46 -1.687510153e+00 -2.222182690e+00 -2.754704860e+00 2.48 -1.685111538e+00 -2.208806602e+00 -2.728708545e+00 2.50 -1.681418732e+00 -2.194051001e+00 -2.701301493e+00 2.52 -1.676424208e+00 -2.177966107e+00 -2.672568665e+00 2.54 -1.670120521e+00 -2.160602204e+00 -2.642675071e+00 2.56 -1.662500298e+00 -2.142009647e+00 -2.611805797e+00 2.58 -1.653556241e+00 -2.122238854e+00 -2.580146012e+00 2.60 -1.643281128e+00 -2.101340316e+00 -2.547880970e+00 2.62 -1.631667811e+00 -2.079364593e+00 -2.515162329e+00 2.64 -1.618709217e+00 -2.056362317e+00 -2.482007115e+00 2.66 -1.604398344e+00 -2.032384188e+00 -2.448398756e+00 2.68 -1.588728267e+00 -2.007480984e+00 -2.414320773e+00 2.70 -1.571692133e+00 -1.981703554e+00 -2.379756770e+00 2.72 -1.553283161e+00 -1.955102822e+00 -2.344696630e+00 2.74 -1.533494647e+00 -1.927729788e+00 -2.309155083e+00 2.76 -1.512319958e+00 -1.899635530e+00 -2.273153138e+00 2.78 -1.489752536e+00 -1.870871206e+00 -2.236711898e+00 2.80 -1.465785898e+00 -1.841488052e+00 -2.199852563e+00 2.82 -1.440413635e+00 -1.811537388e+00 -2.162589975e+00 2.84 -1.413629414e+00 -1.781070619e+00 -2.124913264e+00 2.86 -1.385426980e+00 -1.750139184e+00 -2.086805213e+00 2.88 -1.355813303e+00 -1.718787598e+00 -2.048248707e+00 2.90 -1.324937566e+00 -1.687046358e+00 -2.009226741e+00 2.92 -1.293035865e+00 -1.654944358e+00 -1.969722418e+00 2.94 -1.260345622e+00 -1.622510592e+00 -1.929718958e+00 2.96 -1.227104343e+00 -1.589774153e+00 -1.889199698e+00 2.98 -1.193549621e+00 -1.556764246e+00 -1.848148106e+00 3.00 -1.159919129e+00 -1.523510171e+00 -1.806547770e+00 3.02 -1.126450640e+00 -1.490041355e+00 -1.764400964e+00 3.04 -1.093378025e+00 -1.456387337e+00 -1.721784349e+00 3.06 -1.060824990e+00 -1.422577783e+00 -1.678793253e+00 3.08 -1.028793569e+00 -1.388642483e+00 -1.635523202e+00 3.10 -9.972796452e-01 -1.354611375e+00 -1.592069838e+00 3.12 -9.662791886e-01 -1.320514542e+00 -1.548529034e+00 3.14 -9.357882832e-01 -1.286382203e+00 -1.504996803e+00 3.16 -9.058031481e-01 -1.252244756e+00 -1.461569359e+00 3.18 -8.763201328e-01 -1.218132781e+00 -1.418343157e+00 3.20 -8.473357145e-01 -1.184077038e+00 -1.375414879e+00 3.22 -8.188464192e-01 -1.150108350e+00 -1.332881242e+00 3.24 -7.908485203e-01 -1.116257176e+00 -1.290838491e+00 3.26 -7.633382879e-01 -1.082553958e+00 -1.249382852e+00 3.28 -7.363120841e-01 -1.049029302e+00 -1.208610708e+00 3.30 -7.097663684e-01 -1.015713921e+00 -1.168618594e+00 3.32 -6.836977336e-01 -9.826386756e-01 -1.129481941e+00 3.34 -6.581028765e-01 -9.498346517e-01 -1.091191299e+00 3.36 -6.329785556e-01 -9.173329338e-01 -1.053716241e+00 3.38 -6.083215584e-01 -8.851648969e-01 -1.017026557e+00 3.40 -5.841288596e-01 -8.533618395e-01 -9.810920305e-01 3.42 -5.603980598e-01 -8.219558590e-01 -9.458823946e-01 3.44 -5.371259829e-01 -7.909772546e-01 -9.113683738e-01 3.46 -5.143096741e-01 -7.604405418e-01 -8.775212289e-01 3.48 -4.919482030e-01 -7.303506012e-01 -8.443096855e-01 3.50 -4.700366474e-01 -7.007091275e-01 -8.117074214e-01 3.52 -4.485764756e-01 -6.715229788e-01 -7.796846085e-01 3.54 -4.275609288e-01 -6.427922012e-01 -7.482110814e-01 3.56 -4.069949490e-01 -6.145282779e-01 -7.172642044e-01 3.58 -3.868657548e-01 -5.867224915e-01 -6.868068227e-01 3.60 -3.671917019e-01 -5.594007471e-01 -6.568198036e-01 3.62 -3.479346161e-01 -5.325365608e-01 -6.272757478e-01 3.64 -3.291321654e-01 -5.061561058e-01 -5.981126455e-01 3.66 -3.106620404e-01 -4.801768048e-01 -5.694166180e-01 3.68 -2.922180640e-01 -4.541096508e-01 -5.403213859e-01 3.70 -2.746253212e-01 -4.289171981e-01 -5.115597466e-01 3.72 -2.585119867e-01 -4.055765975e-01 -4.845545147e-01 3.74 -2.445097231e-01 -3.850162024e-01 -4.605874451e-01 3.76 -2.308910416e-01 -3.654427590e-01 -4.386977787e-01 3.78 -2.158832264e-01 -3.441751957e-01 -4.149324168e-01 3.80 -1.986573912e-01 -3.198431476e-01 -3.871313283e-01 3.82 -1.790444913e-01 -2.920787230e-01 -3.545931045e-01 3.84 -1.572911399e-01 -2.611255995e-01 -3.174529463e-01 3.86 -1.349496495e-01 -2.289420120e-01 -2.778047166e-01 3.88 -1.134104206e-01 -1.976013727e-01 -2.386433443e-01 3.90 -9.351114650e-02 -1.683742433e-01 -2.018430741e-01 3.92 -7.569718907e-02 -1.419516216e-01 -1.684484999e-01 3.94 -6.014455628e-02 -1.186259055e-01 -1.389322529e-01 3.96 -4.685218081e-02 -9.842531540e-02 -1.133886711e-01 3.98 -3.570936468e-02 -8.121547922e-02 -9.167565100e-02 4.00 -2.654347425e-02 -6.677760363e-02 -7.351526382e-02 4.02 -1.915224672e-02 -5.484530212e-02 -5.856221044e-02 4.04 -1.332440072e-02 -4.513508629e-02 -4.644780379e-02 4.06 -8.851631544e-03 -3.736483391e-02 -3.680589203e-02 4.08 -5.534514706e-03 -3.126314651e-02 -2.928597947e-02 4.10 -3.184340726e-03 -2.657259651e-02 -2.355776001e-02 4.12 -1.622510702e-03 -2.304920518e-02 -1.931035231e-02 4.14 -6.808389935e-04 -2.045991613e-02 -1.624871533e-02 4.16 -2.000262394e-04 -1.857933539e-02 -1.408902872e-02 4.18 -2.442245621e-05 -1.718659778e-02 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