# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2005--Mendelev-M-I-Srolovitz-D-J-Ackland-G-J-Han-S--Al-Fe # implementation = 2005--Mendelev-M-I--Al-Fe--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 Fe Fe Fe 0.02 5.000000000e+13 5.000000000e+13 5.000000000e+13 0.04 2.500000000e+13 2.500000000e+13 2.500000000e+13 0.06 1.666666667e+13 1.666666667e+13 1.666666667e+13 0.08 1.250000000e+13 1.250000000e+13 1.250000000e+13 0.10 1.000000000e+13 1.000000000e+13 1.000000000e+13 0.12 8.333333333e+12 8.333333333e+12 8.333333333e+12 0.14 7.142857143e+12 7.142857143e+12 7.142857143e+12 0.16 6.250000000e+12 6.250000000e+12 6.250000000e+12 0.18 5.555555556e+12 5.555555556e+12 5.555555556e+12 0.20 5.000000000e+12 5.000000000e+12 5.000000000e+12 0.22 4.545454545e+12 4.545454545e+12 4.545454545e+12 0.24 4.166666667e+12 4.166666667e+12 4.166666667e+12 0.26 3.846153846e+12 3.846153846e+12 3.846153846e+12 0.28 3.571428571e+12 3.571428571e+12 3.571428571e+12 0.30 3.333333333e+12 3.333333333e+12 3.333333333e+12 0.32 3.125000000e+12 3.125000000e+12 3.125000000e+12 0.34 2.941176471e+12 2.941176471e+12 2.941176471e+12 0.36 2.777777778e+12 2.777777778e+12 2.777777778e+12 0.38 2.631578947e+12 2.631578947e+12 2.631578947e+12 0.40 2.500000000e+12 2.500000000e+12 2.500000000e+12 0.42 2.380952381e+12 2.380952381e+12 2.380952381e+12 0.44 2.272727273e+12 2.272727273e+12 2.272727273e+12 0.46 2.173913043e+12 2.173913043e+12 2.173913043e+12 0.48 2.083333333e+12 2.083333333e+12 2.083333333e+12 0.50 1.618115612e+12 1.618115612e+12 1.618115612e+12 0.52 4.214221611e+02 6.819817291e+02 1.113439092e+03 0.54 3.790692379e+02 6.113427332e+02 9.920767383e+02 0.56 3.417194670e+02 5.493305449e+02 8.859909337e+02 0.58 3.086783417e+02 4.947106902e+02 7.929504937e+02 0.60 2.793622291e+02 4.464514610e+02 7.110975613e+02 0.62 2.532784200e+02 4.036864940e+02 6.388774207e+02 0.64 2.300091704e+02 3.656849828e+02 5.749828490e+02 0.66 2.091988498e+02 3.318278238e+02 5.183097795e+02 0.68 1.905435375e+02 3.015884039e+02 4.679217270e+02 0.70 1.737825504e+02 2.745170376e+02 4.230211175e+02 0.72 1.586915087e+02 2.502283057e+02 3.829260385e+02 0.74 1.450766387e+02 2.283906930e+02 3.470513199e+02 0.76 1.327700595e+02 2.087180796e+02 3.148930277e+02 0.78 1.216258814e+02 1.909627211e+02 2.860157342e+02 0.80 1.115169492e+02 1.749094269e+02 2.600419982e+02 0.82 1.023321267e+02 1.603707258e+02 2.366436373e+02 0.84 9.397401215e+01 1.471828215e+02 2.155344788e+02 0.86 8.635701906e+01 1.352022072e+02 1.964642844e+02 0.88 7.940575157e+01 1.243028240e+02 1.792136658e+02 0.90 7.305363355e+01 1.143736509e+02 1.635897955e+02 0.92 6.724173504e+01 1.053166760e+02 1.494227894e+02 0.94 6.191777843e+01 9.704516852e+01 1.365626360e+02 0.96 5.703528630e+01 8.948220806e+01 1.248765833e+02 0.98 5.255285131e+01 8.255942925e+01 1.142469212e+02 1.00 4.843350781e+01 7.621594176e+01 1.045690628e+02 1.02 4.464419196e+01 7.039741073e+01 9.567345735e+01 1.04 4.115527269e+01 6.505525440e+01 8.742756807e+01 1.06 3.794014872e+01 6.014595987e+01 7.979222358e+01 1.08 3.497489615e+01 5.563048365e+01 7.272970968e+01 1.10 3.223796258e+01 5.147373566e+01 6.620382706e+01 1.12 2.970990165e+01 4.764413136e+01 6.017993048e+01 1.14 2.737313832e+01 4.411319385e+01 5.462495194e+01 1.16 2.521176616e+01 4.085521279e+01 4.950740945e+01 1.18 2.321136813e+01 3.784694437e+01 4.479740327e+01 1.20 2.135885757e+01 3.506734360e+01 4.046660098e+01 1.22 1.964234115e+01 3.247377929e+01 3.648821340e+01 1.24 1.805099520e+01 3.003189672e+01 3.283696222e+01 1.26 1.657495778e+01 2.773472658e+01 2.948904117e+01 1.28 1.520523191e+01 2.557549063e+01 2.642207159e+01 1.30 1.393360153e+01 2.354760633e+01 2.361505361e+01 1.32 1.275255376e+01 2.164468972e+01 2.104831402e+01 1.34 1.165521304e+01 1.986055770e+01 1.870345160e+01 1.36 1.063528011e+01 1.818922939e+01 1.656328075e+01 1.38 9.686977278e+00 1.662492696e+01 1.461177414e+01 1.40 8.805002199e+00 1.516207575e+01 1.283400495e+01 1.42 7.984481861e+00 1.379530382e+01 1.121608922e+01 1.44 7.220936403e+00 1.251944086e+01 9.745128872e+00 1.46 6.510241774e+00 1.132951667e+01 8.409155567e+00 1.48 5.848600445e+00 1.022075914e+01 7.197076002e+00 1.50 5.232511204e+00 9.188591710e+00 6.098618626e+00 1.52 4.658744612e+00 8.228630497e+00 5.104282187e+00 1.54 4.124320062e+00 7.336681049e+00 4.205286172e+00 1.56 3.626482868e+00 6.508734722e+00 3.393523281e+00 1.58 3.162688074e+00 5.740964803e+00 2.661514041e+00 1.60 2.730581230e+00 5.029722344e+00 2.002363583e+00 1.62 2.325305433e+00 4.371531780e+00 1.409720639e+00 1.64 1.942751296e+00 3.763086342e+00 8.777387307e-01 1.66 1.581854084e+00 3.201243308e+00 4.010395609e-01 1.68 1.241594564e+00 2.683019106e+00 -2.532144334e-02 1.70 9.209971699e-01 2.205584322e+00 -4.058874653e-01 1.72 6.191282251e-01 1.766258605e+00 -7.448305880e-01 1.74 3.350942490e-01 1.362505524e+00 -1.045980086e+00 1.76 6.804032393e-02 9.919273873e-01 -1.312848807e+00 1.78 -1.828514626e-01 6.522600356e-01 -1.548657697e+00 1.80 -4.183635111e-01 3.413676534e-01 -1.756358585e+00 1.82 -6.392441470e-01 5.723759027e-02 -1.938655277e+00 1.84 -8.462089920e-01 -2.020247688e-01 -2.098023053e+00 1.86 -1.039942284e+00 -4.382010858e-01 -2.236726661e+00 1.88 -1.221098140e+00 -6.529650777e-01 -2.356836887e+00 1.90 -1.390301772e+00 -8.478874438e-01 -2.460245765e+00 1.92 -1.548150654e+00 -1.024440704e+00 -2.548680536e+00 1.94 -1.695215634e+00 -1.184003929e+00 -2.623716428e+00 1.96 -1.832042015e+00 -1.327867359e+00 -2.686788311e+00 1.98 -1.959150587e+00 -1.457236912e+00 -2.739201344e+00 2.00 -2.077038617e+00 -1.573238552e+00 -2.782140654e+00 2.02 -2.186180803e+00 -1.676922534e+00 -2.816680135e+00 2.04 -2.287030194e+00 -1.769267516e+00 -2.843790438e+00 2.06 -2.380019069e+00 -1.851184527e+00 -2.864979859e+00 2.08 -2.465559788e+00 -1.923520792e+00 -2.884381315e+00 2.10 -2.544045606e+00 -1.987063420e+00 -2.902206788e+00 2.12 -2.615851460e+00 -2.042542941e+00 -2.917972255e+00 2.14 -2.681334727e+00 -2.090636705e+00 -2.931182424e+00 2.16 -2.740835951e+00 -2.131972125e+00 -2.941329840e+00 2.18 -2.794679546e+00 -2.167129795e+00 -2.947894048e+00 2.20 -2.843174470e+00 -2.196646445e+00 -2.950340822e+00 2.22 -2.886614879e+00 -2.221261569e+00 -2.948341033e+00 2.24 -2.925280754e+00 -2.241717745e+00 -2.942428686e+00 2.26 -2.959498563e+00 -2.258463683e+00 -2.933341704e+00 2.28 -2.989749263e+00 -2.271875703e+00 -2.921801854e+00 2.30 -3.016040580e+00 -2.282268763e+00 -2.908514292e+00 2.32 -3.038372271e+00 -2.289906319e+00 -2.894041207e+00 2.34 -3.056801229e+00 -2.295009082e+00 -2.878423650e+00 2.36 -3.071430818e+00 -2.297762780e+00 -2.861558719e+00 2.38 -3.082401305e+00 -2.298324940e+00 -2.843324837e+00 2.40 -3.089881226e+00 -2.296830816e+00 -2.823580940e+00 2.42 -3.094059727e+00 -2.293398478e+00 -2.802205819e+00 2.44 -3.095139813e+00 -2.288133137e+00 -2.779225552e+00 2.46 -3.093332444e+00 -2.281130776e+00 -2.754704860e+00 2.48 -3.088851425e+00 -2.272481164e+00 -2.728708545e+00 2.50 -3.081909092e+00 -2.262270283e+00 -2.701301493e+00 2.52 -3.072712695e+00 -2.250582236e+00 -2.672568665e+00 2.54 -3.061461455e+00 -2.237500670e+00 -2.642675071e+00 2.56 -3.048344264e+00 -2.223109771e+00 -2.611805797e+00 2.58 -3.033537938e+00 -2.207494917e+00 -2.580146012e+00 2.60 -3.017206035e+00 -2.190742988e+00 -2.547880970e+00 2.62 -2.999498140e+00 -2.172942407e+00 -2.515162329e+00 2.64 -2.980549483e+00 -2.154182929e+00 -2.482007115e+00 2.66 -2.960480990e+00 -2.134555219e+00 -2.448398757e+00 2.68 -2.939399717e+00 -2.114150306e+00 -2.414320773e+00 2.70 -2.917399667e+00 -2.093058900e+00 -2.379756770e+00 2.72 -2.894562816e+00 -2.071370628e+00 -2.344696630e+00 2.74 -2.870960263e+00 -2.049173215e+00 -2.309155082e+00 2.76 -2.846653540e+00 -2.026551633e+00 -2.273153138e+00 2.78 -2.821696165e+00 -2.003587261e+00 -2.236711899e+00 2.80 -2.796135251e+00 -1.980357084e+00 -2.199852563e+00 2.82 -2.770013165e+00 -1.956932931e+00 -2.162589975e+00 2.84 -2.743369065e+00 -1.933380757e+00 -2.124913265e+00 2.86 -2.716240360e+00 -1.909760064e+00 -2.086805213e+00 2.88 -2.688664166e+00 -1.886123431e+00 -2.048248706e+00 2.90 -2.660678668e+00 -1.862516161e+00 -2.009226743e+00 2.92 -2.632324217e+00 -1.838976066e+00 -1.969722416e+00 2.94 -2.603644260e+00 -1.815533473e+00 -1.929718961e+00 2.96 -2.574685944e+00 -1.792211325e+00 -1.889199699e+00 2.98 -2.545500408e+00 -1.769025447e+00 -1.848148111e+00 3.00 -2.516142699e+00 -1.745985111e+00 -1.806547767e+00 3.02 -2.486671246e+00 -1.723093631e+00 -1.764400969e+00 3.04 -2.457146793e+00 -1.700349216e+00 -1.721784355e+00 3.06 -2.427630769e+00 -1.677746099e+00 -1.678793260e+00 3.08 -2.398183244e+00 -1.655275608e+00 -1.635523194e+00 3.10 -2.368860287e+00 -1.632927720e+00 -1.592069841e+00 3.12 -2.339710657e+00 -1.610692538e+00 -1.548529040e+00 3.14 -2.310771845e+00 -1.588562035e+00 -1.504996814e+00 3.16 -2.282065361e+00 -1.566532024e+00 -1.461569386e+00 3.18 -2.253591220e+00 -1.544604012e+00 -1.418343199e+00 3.20 -2.225321649e+00 -1.522787628e+00 -1.375414914e+00 3.22 -2.197196696e+00 -1.501101878e+00 -1.332881263e+00 3.24 -2.169147737e+00 -1.479570107e+00 -1.290838479e+00 3.26 -2.141123580e+00 -1.458212967e+00 -1.249382791e+00 3.28 -2.113090319e+00 -1.437048472e+00 -1.208610662e+00 3.30 -2.085028722e+00 -1.416091678e+00 -1.168618651e+00 3.32 -2.056931864e+00 -1.395355450e+00 -1.129482082e+00 3.34 -2.028802965e+00 -1.374850063e+00 -1.091191295e+00 3.36 -2.000653451e+00 -1.354583953e+00 -1.053716302e+00 3.38 -1.972501207e+00 -1.334563402e+00 -1.017026865e+00 3.40 -1.944369022e+00 -1.314793018e+00 -9.810916306e-01 3.42 -1.916283204e+00 -1.295275864e+00 -9.458826027e-01 3.44 -1.888272351e+00 -1.276013245e+00 -9.113689544e-01 3.46 -1.860366273e+00 -1.257005630e+00 -8.775204178e-01 3.48 -1.832595075e+00 -1.238251707e+00 -8.443111459e-01 3.50 -1.804988365e+00 -1.219749550e+00 -8.117060093e-01 3.52 -1.777574597e+00 -1.201496201e+00 -7.796853408e-01 3.54 -1.750380528e+00 -1.183487480e+00 -7.482094713e-01 3.56 -1.723430775e+00 -1.165719207e+00 -7.172556619e-01 3.58 -1.696747480e+00 -1.148185904e+00 -6.868093594e-01 3.60 -1.670350042e+00 -1.130881656e+00 -6.567857235e-01 3.62 -1.644254950e+00 -1.113800802e+00 -6.272585516e-01 3.64 -1.618475697e+00 -1.096936297e+00 -5.977469906e-01 3.66 -1.593022755e+00 -1.080281195e+00 -5.680434836e-01 3.68 -1.567903575e+00 -1.063829118e+00 -5.396037281e-01 3.70 -1.543122650e+00 -1.047572300e+00 -5.134355683e-01 3.72 -1.518681688e+00 -1.031503185e+00 -4.905979710e-01 3.74 -1.494579775e+00 -1.015615240e+00 -4.679973828e-01 3.76 -1.470813465e+00 -9.999010183e-01 -4.425953955e-01 3.78 -1.447377115e+00 -9.843524537e-01 -4.129161625e-01 3.80 -1.424263139e+00 -9.689629704e-01 -3.786056515e-01 3.82 -1.401462073e+00 -9.537266653e-01 -3.399110936e-01 3.84 -1.378963118e+00 -9.386354021e-01 -2.991611845e-01 3.86 -1.356754213e+00 -9.236823270e-01 -2.590140097e-01 3.88 -1.334822316e+00 -9.088621528e-01 -2.211493512e-01 3.90 -1.313153923e+00 -8.941701104e-01 -1.865360322e-01 3.92 -1.291734856e+00 -8.795982179e-01 -1.556415420e-01 3.94 -1.270551197e+00 -8.651408148e-01 -1.285924383e-01 3.96 -1.249588725e+00 -8.507940707e-01 -1.052943454e-01 3.98 -1.228834061e+00 -8.365554219e-01 -8.551929052e-02 4.00 -1.208273887e+00 -8.224183514e-01 -6.896709402e-02 4.02 -1.187896260e+00 -8.083766470e-01 -5.530655094e-02 4.04 -1.167689507e+00 -7.944279097e-01 -4.420129678e-02 4.06 -1.147643866e+00 -7.805711810e-01 -3.532441321e-02 4.08 -1.127749938e+00 -7.668066782e-01 -2.836510853e-02 4.10 -1.108000557e+00 -7.531266164e-01 -2.303014342e-02 4.12 -1.088389253e+00 -7.395253474e-01 -1.904209906e-02 4.14 -1.068911378e+00 -7.260036132e-01 -1.613604081e-02 4.16 -1.049564138e+00 -7.125635140e-01 -1.405572026e-02 4.18 -1.030345157e+00 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