# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2008--Hepburn-D-J-Ackland-G-J--Fe-C # implementation = 2008--Hepburn-D-J--Fe-C--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 C C C Fe Fe Fe 0.02 2.288814588e+04 9.521163691e+04 3.998554688e+05 0.04 1.020476155e+04 4.104941035e+04 1.681921621e+05 0.06 6.116638643e+03 2.391688490e+04 9.601369760e+04 0.08 4.152848668e+03 1.584121452e+04 6.246805330e+04 0.10 3.024528849e+03 1.128262624e+04 4.376973364e+04 0.12 2.305218399e+03 8.423546706e+03 3.217704850e+04 0.14 1.814084298e+03 6.500945507e+03 2.446671011e+04 0.16 1.461925463e+03 5.142327170e+03 1.907690955e+04 0.18 1.199964743e+03 4.146007894e+03 1.516733695e+04 0.20 9.994444188e+02 3.394133756e+03 1.224950842e+04 0.22 8.424019263e+02 2.813660377e+03 1.002201914e+04 0.24 7.170904316e+02 2.357140371e+03 8.289904525e+03 0.26 6.155343330e+02 1.992551370e+03 6.922150158e+03 0.28 5.321464452e+02 1.697585420e+03 5.827920864e+03 0.30 4.629076012e+02 1.456283349e+03 4.942583209e+03 0.32 4.048600944e+02 1.256967921e+03 4.219133802e+03 0.34 3.557840577e+02 1.090928964e+03 3.622750806e+03 0.36 3.139845174e+02 9.515608503e+02 3.127222344e+03 0.38 2.781475985e+02 8.337813343e+02 2.712542083e+03 0.40 2.472411732e+02 7.336306275e+02 2.363252734e+03 0.42 2.204447969e+02 6.479889868e+02 2.067281552e+03 0.44 1.970993811e+02 5.743740765e+02 1.815107113e+03 0.46 1.766704379e+02 5.107931607e+02 1.599153725e+03 0.48 1.587208295e+02 4.556336973e+02 1.413345171e+03 0.50 1.428902865e+02 4.075812858e+02 1.252771751e+03 0.52 1.288798195e+02 3.655574004e+02 1.113439092e+03 0.54 1.164397200e+02 3.286716307e+02 9.920767366e+02 0.56 1.053602264e+02 2.961846964e+02 8.859909349e+02 0.58 9.546419450e+01 2.674795520e+02 7.929504930e+02 0.60 8.660128989e+01 2.420386320e+02 7.110975610e+02 0.62 7.864335009e+01 2.194257979e+02 6.388774197e+02 0.64 7.148065259e+01 1.992719202e+02 5.749828496e+02 0.66 6.501889124e+01 1.812632895e+02 5.183097807e+02 0.68 5.917671100e+01 1.651322488e+02 4.679217282e+02 0.70 5.388368601e+01 1.506495790e+02 4.230211166e+02 0.72 4.907865211e+01 1.376182790e+02 3.829260379e+02 0.74 4.470832484e+01 1.258684600e+02 3.470513188e+02 0.76 4.072614833e+01 1.152531359e+02 3.148930276e+02 0.78 3.709133245e+01 1.056447376e+02 2.860157351e+02 0.80 3.376804398e+01 9.693221575e+01 2.600419980e+02 0.82 3.072472446e+01 8.901862185e+01 2.366436372e+02 0.84 2.793351288e+01 8.181908309e+01 2.155344783e+02 0.86 2.536975529e+01 7.525909957e+01 1.964642843e+02 0.88 2.301158684e+01 6.927310846e+01 1.792136658e+02 0.90 2.083957463e+01 6.380326904e+01 1.635897958e+02 0.92 1.883641135e+01 5.879844879e+01 1.494227895e+02 0.94 1.698665202e+01 5.421518837e+01 1.365626352e+02 0.96 1.527648691e+01 5.002159751e+01 1.248765838e+02 0.98 1.369354535e+01 4.618911016e+01 1.142469213e+02 1.00 1.222673139e+01 4.269025401e+01 1.045690654e+02 1.02 1.086450641e+01 3.949865266e+01 9.567345735e+01 1.04 9.590579704e+00 3.658902567e+01 8.742756807e+01 1.06 8.389224389e+00 3.393718851e+01 7.979222358e+01 1.08 7.246928863e+00 3.152005257e+01 7.272970969e+01 1.10 6.152397924e+00 2.931562519e+01 6.620382707e+01 1.12 5.096552778e+00 2.730300962e+01 6.017993048e+01 1.14 4.072531040e+00 2.546240507e+01 5.462495193e+01 1.16 3.075686730e+00 2.377510666e+01 4.950740946e+01 1.18 2.103590278e+00 2.222350543e+01 4.479740327e+01 1.20 1.156028518e+00 2.079108837e+01 4.046660098e+01 1.22 2.350046939e-01 1.946243839e+01 3.648821339e+01 1.24 -6.552615432e-01 1.822323434e+01 3.283696222e+01 1.26 -1.508334136e+00 1.706025099e+01 2.948904117e+01 1.28 -2.315560618e+00 1.596135904e+01 2.642207159e+01 1.30 -3.066994346e+00 1.491552513e+01 2.361505361e+01 1.32 -3.760041957e+00 1.391281182e+01 2.104831402e+01 1.34 -4.246014098e+00 1.294437759e+01 1.870345160e+01 1.36 -4.455434667e+00 1.200247689e+01 1.656328075e+01 1.38 -4.477449642e+00 1.108046005e+01 1.461177414e+01 1.40 -4.385355842e+00 1.017277337e+01 1.283400495e+01 1.42 -4.238526855e+00 9.274959056e+00 1.121608923e+01 1.44 -4.084170559e+00 8.383655255e+00 9.745128871e+00 1.46 -3.958928796e+00 7.496596040e+00 8.409155568e+00 1.48 -3.890329274e+00 6.612611417e+00 7.197076002e+00 1.50 -3.898099386e+00 5.731627320e+00 6.098618626e+00 1.52 -3.995351194e+00 4.854665614e+00 5.104282188e+00 1.54 -4.179900855e+00 3.983844093e+00 4.205286172e+00 1.56 -4.359269540e+00 3.122376482e+00 3.393523281e+00 1.58 -4.511398475e+00 2.274572438e+00 2.661514041e+00 1.60 -4.638683356e+00 1.445837544e+00 2.002363583e+00 1.62 -4.743519876e+00 6.426733169e-01 1.409720640e+00 1.64 -4.828303730e+00 -1.273227984e-01 8.777387313e-01 1.66 -4.895430611e+00 -8.554574263e-01 4.010395605e-01 1.68 -4.947296215e+00 -1.531941261e+00 -2.532144354e-02 1.70 -4.986296236e+00 -2.145889066e+00 -4.058874653e-01 1.72 -5.014826367e+00 -2.685319676e+00 -7.448305877e-01 1.74 -5.035282302e+00 -3.137920268e+00 -1.045980086e+00 1.76 -5.050059738e+00 -3.503372381e+00 -1.312848806e+00 1.78 -5.061554366e+00 -3.791860462e+00 -1.548657696e+00 1.80 -5.072161883e+00 -4.013893447e+00 -1.756358585e+00 1.82 -5.083913364e+00 -4.179980270e+00 -1.938655277e+00 1.84 -5.097182522e+00 -4.300629866e+00 -2.098023052e+00 1.86 -5.111872401e+00 -4.386351168e+00 -2.236726661e+00 1.88 -5.127886013e+00 -4.447653114e+00 -2.356836887e+00 1.90 -5.145126373e+00 -4.493503607e+00 -2.460245764e+00 1.92 -5.163496492e+00 -4.526714479e+00 -2.548680536e+00 1.94 -5.182899384e+00 -4.218865775e+00 -2.623716428e+00 1.96 -5.203238062e+00 -3.414160644e+00 -2.686788311e+00 1.98 -5.224415539e+00 -3.232011789e+00 -2.739201344e+00 2.00 -5.246334828e+00 -3.227251576e+00 -2.782140654e+00 2.02 -5.268898941e+00 -3.216157505e+00 -2.816680135e+00 2.04 -5.292010892e+00 -3.199992336e+00 -2.843790438e+00 2.06 -5.315573694e+00 -3.180018829e+00 -2.864979857e+00 2.08 -5.339490360e+00 -3.157499745e+00 -2.884381315e+00 2.10 -5.363663902e+00 -3.133697845e+00 -2.902206789e+00 2.12 -5.387997334e+00 -3.109875889e+00 -2.917972255e+00 2.14 -5.412393668e+00 -3.087296639e+00 -2.931182424e+00 2.16 -5.436755918e+00 -3.067222854e+00 -2.941329840e+00 2.18 -5.460987096e+00 -3.050917296e+00 -2.947894048e+00 2.20 -5.484990216e+00 -3.039642725e+00 -2.950340823e+00 2.22 -5.508668290e+00 -3.034661903e+00 -2.948341032e+00 2.24 -5.531924332e+00 -3.037237589e+00 -2.942428686e+00 2.26 -4.059412237e+00 -3.048560316e+00 -2.933341704e+00 2.28 -1.008648632e+00 -3.068159376e+00 -2.921801854e+00 2.30 1.839158585e-01 -3.093902820e+00 -2.908514292e+00 2.32 3.787263099e-01 -3.123586471e+00 -2.894041207e+00 2.34 3.702607805e-01 -3.155006151e+00 -2.878423650e+00 2.36 3.511748793e-01 -3.185957682e+00 -2.861558720e+00 2.38 3.326146348e-01 -3.214236888e+00 -2.843324837e+00 2.40 3.147336022e-01 -3.237639591e+00 -2.823580940e+00 2.42 2.975181504e-01 -3.253961615e+00 -2.802205819e+00 2.44 2.809547033e-01 -3.261532569e+00 -2.779225552e+00 2.46 2.650297391e-01 -3.260817224e+00 -2.754704860e+00 2.48 2.497297908e-01 -3.252814135e+00 -2.728708545e+00 2.50 2.350414459e-01 -3.238521859e+00 -2.701301493e+00 2.52 2.209513467e-01 -3.218897743e+00 -2.672568665e+00 2.54 2.074461900e-01 -3.194819192e+00 -2.642675071e+00 2.56 1.945127271e-01 -3.166935807e+00 -2.611805797e+00 2.58 1.821377643e-01 -3.135492274e+00 -2.580146012e+00 2.60 1.703081622e-01 -3.100737192e+00 -2.547880970e+00 2.62 1.590108362e-01 -3.062753506e+00 -2.515162329e+00 2.64 1.482327561e-01 -3.021548995e+00 -2.482007114e+00 2.66 1.379609466e-01 -2.977111473e+00 -2.448398756e+00 2.68 1.281824870e-01 -2.929451223e+00 -2.414320773e+00 2.70 1.188845110e-01 -2.878641653e+00 -2.379756770e+00 2.72 1.100542071e-01 -2.824855445e+00 -2.344696630e+00 2.74 1.016788183e-01 -2.768276307e+00 -2.309155082e+00 2.76 9.374564258e-02 -2.708303043e+00 -2.273153138e+00 2.78 8.624203206e-02 -2.644064621e+00 -2.236711898e+00 2.80 7.915539378e-02 -2.574877741e+00 -2.199852563e+00 2.82 7.247318934e-02 -2.500258021e+00 -2.162589974e+00 2.84 6.618293494e-02 -2.419922823e+00 -2.124913263e+00 2.86 6.027220148e-02 -2.333788632e+00 -2.086805212e+00 2.88 5.472861441e-02 -2.241963231e+00 -2.048248706e+00 2.90 4.953985382e-02 -2.144733106e+00 -2.009226739e+00 2.92 4.469365447e-02 -2.042546464e+00 -1.969722416e+00 2.94 4.017780569e-02 -1.935992421e+00 -1.929718956e+00 2.96 3.598015151e-02 -1.825776884e+00 -1.889199698e+00 2.98 3.208859052e-02 -1.712695748e+00 -1.848148105e+00 3.00 2.849107592e-02 -1.597606063e+00 -1.806547766e+00 3.02 2.517561562e-02 -1.481395790e+00 -1.764400964e+00 3.04 2.213027211e-02 -1.364952893e+00 -1.721784344e+00 3.06 1.934316249e-02 -1.249134418e+00 -1.678793252e+00 3.08 1.680245849e-02 -1.134736264e+00 -1.635523194e+00 3.10 1.449638655e-02 -1.022464335e+00 -1.592069838e+00 3.12 1.241322759e-02 -9.129077483e-01 -1.548529027e+00 3.14 1.054131727e-02 -8.065147135e-01 -1.504996790e+00 3.16 8.869045827e-03 -7.035719721e-01 -1.461569354e+00 3.18 7.384858145e-03 -6.045793250e-01 -1.418343158e+00 3.20 6.077253750e-03 -5.109810395e-01 -1.375414869e+00 3.22 4.934786744e-03 -4.241325454e-01 -1.332881218e+00 3.24 3.946065892e-03 -3.450687103e-01 -1.290838455e+00 3.26 3.099754584e-03 -2.745066740e-01 -1.249382806e+00 3.28 2.384570803e-03 -2.128543496e-01 -1.208610651e+00 3.30 1.789287235e-03 -1.602247050e-01 -1.168618531e+00 3.32 1.302731107e-03 -1.164558091e-01 -1.129481890e+00 3.34 9.137843277e-04 -8.113653510e-02 -1.091191303e+00 3.36 6.113834034e-04 -5.363767496e-02 -1.053716261e+00 3.38 3.845194954e-04 -3.314808196e-02 -1.017026454e+00 3.40 2.222383312e-04 -1.871532446e-02 -9.810917708e-01 3.42 1.136403684e-04 -9.290018133e-03 -9.458823194e-01 3.44 4.788055960e-05 -3.773934333e-03 -9.113684321e-01 3.46 1.416863123e-05 -1.188344348e-03 -8.775206827e-01 3.48 1.768805590e-06 -2.091407256e-04 -8.443099013e-01 3.50 2.204312477e-12 -2.854689812e-09 -8.117071902e-01 3.52 0.000000000e+00 0.000000000e+00 -7.796839415e-01 3.54 0.000000000e+00 0.000000000e+00 -7.482118580e-01 3.56 0.000000000e+00 0.000000000e+00 -7.172629757e-01 3.58 0.000000000e+00 0.000000000e+00 -6.868096876e-01 3.60 0.000000000e+00 0.000000000e+00 -6.568247711e-01 3.62 0.000000000e+00 0.000000000e+00 -6.272814208e-01 3.64 0.000000000e+00 0.000000000e+00 -5.981532808e-01 3.66 0.000000000e+00 0.000000000e+00 -5.694144836e-01 3.68 0.000000000e+00 0.000000000e+00 -5.410396972e-01 3.70 0.000000000e+00 0.000000000e+00 -5.130041724e-01 3.72 0.000000000e+00 0.000000000e+00 -4.852920041e-01 3.74 0.000000000e+00 0.000000000e+00 -4.579208340e-01 3.76 0.000000000e+00 0.000000000e+00 -4.309172856e-01 3.78 0.000000000e+00 0.000000000e+00 -4.043088637e-01 3.80 0.000000000e+00 0.000000000e+00 -3.781240028e-01 3.82 0.000000000e+00 0.000000000e+00 -3.523922908e-01 3.84 0.000000000e+00 0.000000000e+00 -3.271444767e-01 3.86 0.000000000e+00 0.000000000e+00 -3.024127585e-01 3.88 0.000000000e+00 0.000000000e+00 -2.782310692e-01 3.90 0.000000000e+00 0.000000000e+00 -2.546344837e-01 3.92 0.000000000e+00 0.000000000e+00 -2.316607982e-01 3.94 0.000000000e+00 0.000000000e+00 -2.093498792e-01 3.96 0.000000000e+00 0.000000000e+00 -1.877374396e-01 3.98 0.000000000e+00 0.000000000e+00 -1.665722445e-01 4.00 0.000000000e+00 0.000000000e+00 -1.473266096e-01 4.02 0.000000000e+00 0.000000000e+00 -1.306967545e-01 4.04 0.000000000e+00 0.000000000e+00 -1.087539579e-01 4.06 0.000000000e+00 0.000000000e+00 -8.197555879e-02 4.08 0.000000000e+00 0.000000000e+00 -5.792555211e-02 4.10 0.000000000e+00 0.000000000e+00 -3.977603516e-02 4.12 0.000000000e+00 0.000000000e+00 -2.738769482e-02 4.14 0.000000000e+00 0.000000000e+00 -1.958118226e-02 4.16 0.000000000e+00 0.000000000e+00 -1.506349516e-02 4.18 0.000000000e+00 0.000000000e+00 -1.267542347e-02 4.20 0.000000000e+00 0.000000000e+00 -1.137054647e-02 4.22 0.000000000e+00 0.000000000e+00 -1.031008583e-02 4.24 0.000000000e+00 0.000000000e+00 -9.324948066e-03 4.26 0.000000000e+00 0.000000000e+00 -8.412178164e-03 4.28 0.000000000e+00 0.000000000e+00 -7.568820389e-03 4.30 0.000000000e+00 0.000000000e+00 -6.791919013e-03 4.32 0.000000000e+00 0.000000000e+00 -6.078518278e-03 4.34 0.000000000e+00 0.000000000e+00 -5.425662505e-03 4.36 0.000000000e+00 0.000000000e+00 -4.830395921e-03 4.38 0.000000000e+00 0.000000000e+00 -4.289762824e-03 4.40 0.000000000e+00 0.000000000e+00 -3.800807480e-03 4.42 0.000000000e+00 0.000000000e+00 -3.360574140e-03 4.44 0.000000000e+00 0.000000000e+00 -2.966107095e-03 4.46 0.000000000e+00 0.000000000e+00 -2.614450611e-03 4.48 0.000000000e+00 0.000000000e+00 -2.302648939e-03 4.50 0.000000000e+00 0.000000000e+00 -2.027746383e-03 4.52 0.000000000e+00 0.000000000e+00 -1.786787184e-03 4.54 0.000000000e+00 0.000000000e+00 -1.576815633e-03 4.56 0.000000000e+00 0.000000000e+00 -1.394875991e-03 4.58 0.000000000e+00 0.000000000e+00 -1.238012515e-03 4.60 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